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The title compound, C32H36Br2O2, was prepared by the reaction of 6-bromo-1-(2-bromo-6-hydroxy­naphthalen-5-yl)­naphthalen-2-ol and 1-iodo­hexane. The dihedral angle between the naphthalene ring planes is 63.8 (9)° The crystal structure may be stabilized by two very weak π–π inter­actions involving the six-membered rings, with centroid–centroid distances of 4.012 (4) and 4.010 (4) Å. The crystal studied was an inversion twin.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536808033369/at2650sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536808033369/at2650Isup2.hkl
Contains datablock I

CCDC reference: 709375

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.036
  • wR factor = 0.103
  • Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of Tmax/Tmin expected RT(exp) is > 1.10 Absorption corrections should be applied. Tmin and Tmax expected: 0.503 0.588 RT(exp) = 1.171 Value of measurement temperature given = 293.000 Value of melting point given = 0.000 STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.490 From the CIF: _refine_ls_abs_structure_Flack_su 0.020 PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.18 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.68 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.45 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 11
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 6024 Count of symmetry unique reflns 3258 Completeness (_total/calc) 184.90% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2766 Fraction of Friedel pairs measured 0.849 Are heavy atom types Z>Si present yes PLAT033_ALERT_4_G Flack Parameter Value Deviates from Zero ....... 0.49 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

6,6'-Dibromo-1,1'-bi-2-naphthol derivatives have received considerable attention in the literature. They are attractive from several points of view in application (Hu et al., 1996). As part of our search for new 6,6'-dibromo-1,1'-bi-2-naphthol compounds we synthesized the title compound (I), and describe its structure here. The angle between the planes of the naphthalene rings is 60.1 (6)°.

The C17—C12 bond length of 1.504 (6)Å is comparable with C—C single bond [1.532 (4) Å] reported (van Nes et al., 1978). In the structure, there is no classcical hydrogen bonds. The crystal structure is stabilized by weak π-π interactions involving the six-membered rings (Cg1: C7-C12) and (Cg4î: C18-C26) [ (i) 1/2 + x, 3/2 - y, z], and the other six-membered six-membered rings (Cg2: C10-C16) and (Cg3î: C17-C22) rings, with centroid-centroid distances of 4.012 (4) \%A and 4.010 (4) Å, respectively.

Related literature top

For related literature, see: Hu et al. (1996); van Nes & Vos (1978).

Experimental top

A mixture of the 6-bromo-1-(2-bromo-6-hydroxynaphthalen-5-yl) naphthalen-2-ol (0.1 mol), and 1-iodohexane (0.22 mol) was stirred in refluxing acetone/K2CO3 mixture (20 mL) for 4 h to afford the title compound (0.086 mol, yield 86%). Single crystals suitable for X-ray measurements were obtained by recrystallization from ethanol at room temperature.

Refinement top

H atoms were fixed geometrically and allowed to ride on their attached atoms, with C—H distances = 0.93 - 0.97 Å, and with Uiso=1.2–1.5Ueq(C,N).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The structure of the title compound showing 30% probability displacement ellipsoids and the atom-numbering scheme.
6,6'-Dibromo-2,2'-dihexyloxy-1,1'-binaphthalene top
Crystal data top
C32H36Br2O2F(000) = 1256
Mr = 612.43Dx = 1.465 Mg m3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 1536 reflections
a = 12.401 (3) Åθ = 2.5–23.6°
b = 8.1742 (16) ŵ = 2.95 mm1
c = 27.396 (6) ÅT = 293 K
V = 2777.1 (10) Å3Block, yellow
Z = 40.25 × 0.20 × 0.18 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3581 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.062
Graphite monochromatorθmax = 27.5°, θmin = 1.5°
ϕ and ω scansh = 1616
26425 measured reflectionsk = 1010
3647 independent reflectionsl = 3535
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.036H-atom parameters constrained
wR(F2) = 0.103 w = 1/[σ2(Fo2) + (0.031P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.91(Δ/σ)max = 0.002
3647 reflectionsΔρmax = 0.53 e Å3
325 parametersΔρmin = 0.38 e Å3
1 restraintAbsolute structure: Flack (1983), 2766 Freidel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.49 (2)
Crystal data top
C32H36Br2O2V = 2777.1 (10) Å3
Mr = 612.43Z = 4
Orthorhombic, Pna21Mo Kα radiation
a = 12.401 (3) ŵ = 2.95 mm1
b = 8.1742 (16) ÅT = 293 K
c = 27.396 (6) Å0.25 × 0.20 × 0.18 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3581 reflections with I > 2σ(I)
26425 measured reflectionsRint = 0.062
3647 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.036H-atom parameters constrained
wR(F2) = 0.103Δρmax = 0.53 e Å3
S = 0.91Δρmin = 0.38 e Å3
3647 reflectionsAbsolute structure: Flack (1983), 2766 Freidel pairs
325 parametersAbsolute structure parameter: 0.49 (2)
1 restraint
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.72348 (8)0.71557 (12)0.21977 (2)0.0350 (2)
Br20.02939 (8)0.71401 (13)0.52428 (2)0.0354 (2)
C250.2283 (6)0.7910 (11)0.4792 (4)0.0289 (19)
H25A0.25820.73530.50550.035*
O10.4163 (4)1.1960 (8)0.4440 (2)0.0311 (12)
O20.3351 (4)1.1966 (8)0.2989 (2)0.0314 (12)
C300.5435 (7)1.2962 (13)0.1715 (4)0.0310 (19)
H30A0.58451.37630.18990.037*
H30B0.50451.35410.14610.037*
C140.5233 (6)0.7941 (12)0.2653 (4)0.0297 (19)
H14A0.49270.73900.23900.036*
C30.2086 (7)1.2922 (12)0.5727 (4)0.031 (2)
H3A0.24691.34900.59860.037*
H3B0.16631.37270.55520.037*
C60.4604 (9)1.2618 (8)0.4870 (4)0.019 (2)
H6A0.51391.34410.47890.022*
H6B0.49561.17610.50560.022*
C240.1149 (5)0.8051 (10)0.4732 (3)0.0267 (16)
C270.2915 (10)1.2656 (11)0.2526 (5)0.040 (3)
H27A0.23711.34750.25950.048*
H27B0.25911.17980.23300.048*
C80.5971 (6)1.1092 (9)0.4195 (3)0.0295 (17)
H8A0.62771.16010.44650.035*
C160.6830 (5)0.8758 (9)0.3093 (3)0.0272 (16)
H16A0.75770.87740.31240.033*
C100.6174 (5)0.9496 (9)0.3456 (3)0.0223 (16)
C150.6363 (5)0.8027 (11)0.2699 (3)0.0253 (15)
C110.5035 (5)0.9499 (8)0.3400 (3)0.0226 (15)
C290.4653 (8)1.2176 (11)0.2043 (4)0.038 (2)
H29A0.50391.16410.23060.046*
H29B0.42621.13420.18640.046*
C40.2923 (7)1.2171 (10)0.5372 (3)0.0260 (19)
H4A0.33191.13200.55420.031*
H4B0.25431.16620.51020.031*
C190.1345 (6)0.9496 (9)0.3975 (3)0.0257 (17)
C220.2678 (6)1.1123 (8)0.3292 (2)0.0258 (16)
C170.3157 (5)1.0338 (9)0.3686 (3)0.0260 (17)
C230.0695 (5)0.8747 (9)0.4339 (3)0.0275 (16)
H23A0.00510.87390.43050.033*
C320.7062 (12)1.2663 (12)0.1191 (6)0.051 (4)
H32A0.75541.18900.10500.076*
H32B0.74501.33860.14050.076*
H32C0.67251.32880.09370.076*
C120.4362 (5)1.0324 (9)0.3741 (2)0.0236 (17)
C280.3838 (5)1.3404 (8)0.2262 (3)0.0317 (17)
H28A0.42201.41190.24850.038*
H28B0.35561.40780.20000.038*
C90.6621 (6)1.0310 (10)0.3865 (3)0.0292 (18)
H9A0.73641.03140.39110.035*
C180.2499 (5)0.9489 (9)0.4030 (3)0.0228 (15)
C200.0909 (6)1.0301 (9)0.3560 (3)0.0270 (18)
H20A0.01661.02900.35130.032*
C70.4848 (6)1.1134 (8)0.4131 (2)0.0248 (16)
C210.1543 (6)1.1093 (9)0.3226 (3)0.0295 (17)
H21A0.12321.16070.29580.035*
C50.3706 (5)1.3383 (8)0.5173 (3)0.0321 (17)
H5A0.40261.39810.54420.038*
H5B0.33191.41630.49720.038*
C130.4596 (6)0.8659 (8)0.2989 (2)0.0284 (16)
H13A0.38510.86050.29520.034*
C260.2926 (6)0.8645 (8)0.4437 (2)0.0273 (16)
H26A0.36710.85780.44700.033*
C310.6215 (6)1.1766 (9)0.1477 (3)0.0332 (18)
H31A0.65571.11060.17270.040*
H31B0.58211.10400.12610.040*
C20.1328 (6)1.1696 (10)0.5956 (3)0.0362 (19)
H2A0.17401.09510.61590.043*
H2B0.09881.10590.57010.043*
C10.0439 (10)1.2518 (8)0.6272 (6)0.033 (3)
H1A0.00081.16900.64170.049*
H1B0.00051.32160.60700.049*
H1C0.07701.31570.65250.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0306 (5)0.0454 (4)0.0291 (5)0.0060 (5)0.0042 (4)0.0017 (9)
Br20.0305 (5)0.0448 (4)0.0308 (5)0.0055 (5)0.0024 (4)0.0072 (9)
C250.027 (4)0.029 (4)0.031 (5)0.000 (4)0.004 (3)0.006 (5)
O10.026 (3)0.046 (3)0.022 (3)0.003 (3)0.003 (2)0.007 (3)
O20.027 (3)0.041 (3)0.026 (3)0.002 (3)0.004 (2)0.010 (3)
C300.033 (5)0.034 (4)0.026 (5)0.000 (5)0.005 (3)0.005 (5)
C140.033 (5)0.034 (4)0.022 (5)0.000 (4)0.003 (3)0.007 (5)
C30.031 (5)0.032 (4)0.030 (5)0.006 (4)0.001 (3)0.010 (5)
C60.024 (5)0.024 (5)0.008 (4)0.003 (3)0.002 (3)0.000 (3)
C240.028 (4)0.023 (4)0.029 (4)0.004 (4)0.004 (3)0.006 (4)
C270.041 (7)0.042 (6)0.037 (7)0.009 (4)0.009 (5)0.013 (4)
C80.029 (4)0.037 (5)0.022 (4)0.004 (3)0.003 (3)0.000 (3)
C160.018 (3)0.033 (4)0.031 (4)0.000 (3)0.002 (3)0.007 (3)
C100.016 (4)0.029 (4)0.021 (4)0.001 (3)0.001 (3)0.009 (3)
C150.027 (4)0.029 (4)0.020 (4)0.004 (4)0.006 (3)0.002 (4)
C110.023 (4)0.022 (4)0.022 (4)0.001 (3)0.004 (3)0.003 (3)
C290.043 (5)0.026 (4)0.046 (6)0.010 (5)0.017 (4)0.005 (5)
C40.025 (4)0.032 (4)0.021 (4)0.008 (4)0.010 (3)0.010 (4)
C190.027 (4)0.024 (4)0.026 (4)0.002 (3)0.005 (3)0.006 (3)
C220.026 (4)0.028 (4)0.023 (4)0.008 (3)0.007 (4)0.003 (3)
C170.022 (4)0.032 (4)0.024 (4)0.001 (3)0.001 (3)0.005 (3)
C230.020 (3)0.035 (4)0.028 (4)0.003 (3)0.005 (3)0.008 (3)
C320.050 (9)0.073 (10)0.030 (7)0.007 (5)0.008 (6)0.001 (5)
C120.019 (4)0.032 (4)0.020 (4)0.001 (3)0.005 (3)0.004 (3)
C280.036 (4)0.036 (4)0.022 (4)0.002 (3)0.008 (4)0.007 (3)
C90.021 (4)0.039 (5)0.028 (5)0.000 (3)0.004 (3)0.004 (4)
C180.017 (3)0.031 (4)0.020 (4)0.005 (3)0.001 (3)0.006 (3)
C200.022 (4)0.034 (5)0.026 (5)0.004 (3)0.003 (3)0.004 (4)
C70.031 (4)0.023 (4)0.020 (3)0.004 (3)0.001 (3)0.001 (3)
C210.025 (4)0.036 (5)0.027 (4)0.002 (3)0.007 (3)0.003 (3)
C50.032 (4)0.031 (4)0.033 (4)0.002 (3)0.004 (4)0.004 (4)
C130.020 (3)0.033 (4)0.032 (4)0.002 (3)0.003 (3)0.006 (3)
C260.024 (4)0.031 (4)0.027 (4)0.001 (3)0.005 (3)0.004 (3)
C310.037 (4)0.028 (5)0.035 (5)0.003 (3)0.007 (4)0.001 (3)
C20.033 (4)0.045 (6)0.030 (5)0.003 (3)0.003 (3)0.003 (4)
C10.035 (7)0.021 (7)0.043 (8)0.001 (3)0.011 (6)0.005 (3)
Geometric parameters (Å, º) top
Br1—C151.887 (7)C29—H29A0.9700
Br2—C241.907 (8)C29—H29B0.9700
C25—C261.393 (12)C4—C51.491 (11)
C25—C241.421 (10)C4—H4A0.9700
C25—H25A0.9300C4—H4B0.9700
O1—C71.377 (8)C19—C201.420 (9)
O1—C61.406 (12)C19—C231.422 (9)
O2—C221.363 (8)C19—C181.438 (9)
O2—C271.491 (14)C22—C171.388 (9)
C30—C291.470 (14)C22—C211.420 (11)
C30—C311.522 (12)C17—C181.427 (9)
C30—H30A0.9700C17—C121.503 (6)
C30—H30B0.9700C23—H23A0.9300
C14—C131.349 (11)C32—C311.501 (15)
C14—C151.408 (10)C32—H32A0.9600
C14—H14A0.9300C32—H32B0.9600
C3—C21.510 (11)C32—H32C0.9600
C3—C41.550 (12)C12—C71.393 (9)
C3—H3A0.9700C28—H28A0.9700
C3—H3B0.9700C28—H28B0.9700
C6—C51.524 (12)C9—H9A0.9300
C6—H6A0.9700C18—C261.415 (9)
C6—H6B0.9700C20—C211.368 (10)
C24—C231.342 (10)C20—H20A0.9300
C27—C281.485 (14)C21—H21A0.9300
C27—H27A0.9700C5—H5A0.9700
C27—H27B0.9700C5—H5B0.9700
C8—C91.368 (10)C13—H13A0.9300
C8—C71.404 (11)C26—H26A0.9300
C8—H8A0.9300C31—H31A0.9700
C16—C151.364 (10)C31—H31B0.9700
C16—C101.419 (10)C2—C11.554 (14)
C16—H16A0.9300C2—H2A0.9700
C10—C91.417 (9)C2—H2B0.9700
C10—C111.420 (9)C1—H1A0.9600
C11—C121.423 (9)C1—H1B0.9600
C11—C131.427 (9)C1—H1C0.9600
C29—C281.546 (11)
C26—C25—C24116.8 (8)C17—C22—C21121.0 (6)
C26—C25—H25A121.6C22—C17—C18119.6 (6)
C24—C25—H25A121.6C22—C17—C12120.5 (6)
C7—O1—C6117.6 (6)C18—C17—C12119.9 (6)
C22—O2—C27119.2 (7)C24—C23—C19120.5 (7)
C29—C30—C31113.6 (8)C24—C23—H23A119.7
C29—C30—H30A108.8C19—C23—H23A119.7
C31—C30—H30A108.8C31—C32—H32A109.5
C29—C30—H30B108.8C31—C32—H32B109.5
C31—C30—H30B108.8H32A—C32—H32B109.5
H30A—C30—H30B107.7C31—C32—H32C109.5
C13—C14—C15120.0 (8)H32A—C32—H32C109.5
C13—C14—H14A120.0H32B—C32—H32C109.5
C15—C14—H14A120.0C7—C12—C11118.3 (6)
C2—C3—C4114.5 (8)C7—C12—C17120.3 (6)
C2—C3—H3A108.6C11—C12—C17121.4 (6)
C4—C3—H3A108.6C27—C28—C29115.2 (7)
C2—C3—H3B108.6C27—C28—H28A108.5
C4—C3—H3B108.6C29—C28—H28A108.5
H3A—C3—H3B107.6C27—C28—H28B108.5
O1—C6—C5109.2 (8)C29—C28—H28B108.5
O1—C6—H6A109.8H28A—C28—H28B107.5
C5—C6—H6A109.8C8—C9—C10120.8 (7)
O1—C6—H6B109.8C8—C9—H9A119.6
C5—C6—H6B109.8C10—C9—H9A119.6
H6A—C6—H6B108.3C26—C18—C17123.0 (6)
C23—C24—C25122.8 (8)C26—C18—C19117.2 (7)
C23—C24—Br2121.4 (5)C17—C18—C19119.8 (6)
C25—C24—Br2115.8 (6)C21—C20—C19122.3 (7)
O2—C27—C28107.0 (9)C21—C20—H20A118.8
O2—C27—H27A110.3C19—C20—H20A118.8
C28—C27—H27A110.3O1—C7—C12115.9 (6)
O2—C27—H27B110.3O1—C7—C8123.1 (6)
C28—C27—H27B110.3C12—C7—C8120.9 (6)
H27A—C27—H27B108.6C20—C21—C22119.5 (7)
C9—C8—C7120.8 (7)C20—C21—H21A120.2
C9—C8—H8A119.6C22—C21—H21A120.2
C7—C8—H8A119.6C4—C5—C6113.7 (6)
C15—C16—C10119.8 (6)C4—C5—H5A108.8
C15—C16—H16A120.1C6—C5—H5A108.8
C10—C16—H16A120.1C4—C5—H5B108.8
C9—C10—C16122.0 (6)C6—C5—H5B108.8
C9—C10—C11118.2 (7)H5A—C5—H5B107.7
C16—C10—C11119.7 (6)C14—C13—C11121.7 (7)
C16—C15—C14121.0 (7)C14—C13—H13A119.2
C16—C15—Br1119.9 (5)C11—C13—H13A119.2
C14—C15—Br1119.1 (6)C25—C26—C18123.1 (7)
C10—C11—C12120.9 (6)C25—C26—H26A118.5
C10—C11—C13117.6 (7)C18—C26—H26A118.5
C12—C11—C13121.5 (6)C32—C31—C30110.8 (8)
C30—C29—C28112.6 (8)C32—C31—H31A109.5
C30—C29—H29A109.1C30—C31—H31A109.5
C28—C29—H29A109.1C32—C31—H31B109.5
C30—C29—H29B109.1C30—C31—H31B109.5
C28—C29—H29B109.1H31A—C31—H31B108.1
H29A—C29—H29B107.8C3—C2—C1112.7 (7)
C5—C4—C3113.8 (7)C3—C2—H2A109.0
C5—C4—H4A108.8C1—C2—H2A109.0
C3—C4—H4A108.8C3—C2—H2B109.0
C5—C4—H4B108.8C1—C2—H2B109.0
C3—C4—H4B108.8H2A—C2—H2B107.8
H4A—C4—H4B107.7C2—C1—H1A109.5
C20—C19—C23123.0 (6)C2—C1—H1B109.5
C20—C19—C18117.7 (7)H1A—C1—H1B109.5
C23—C19—C18119.2 (7)C2—C1—H1C109.5
O2—C22—C17116.4 (6)H1A—C1—H1C109.5
O2—C22—C21122.6 (6)H1B—C1—H1C109.5

Experimental details

Crystal data
Chemical formulaC32H36Br2O2
Mr612.43
Crystal system, space groupOrthorhombic, Pna21
Temperature (K)293
a, b, c (Å)12.401 (3), 8.1742 (16), 27.396 (6)
V3)2777.1 (10)
Z4
Radiation typeMo Kα
µ (mm1)2.95
Crystal size (mm)0.25 × 0.20 × 0.18
Data collection
DiffractometerBruker SMART CCD area-detector
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
26425, 3647, 3581
Rint0.062
(sin θ/λ)max1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.036, 0.103, 0.91
No. of reflections3647
No. of parameters325
No. of restraints1
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.53, 0.38
Absolute structureFlack (1983), 2766 Freidel pairs
Absolute structure parameter0.49 (2)

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

 

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