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Molecules of the title compound, C28H30OSi2, are centrosymmetric, with the O atom lying on an inversion centre. The ethyl substituents are placed trans along the strictly linear Si-O-Si fragment.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807002139/ng2203sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807002139/ng2203Isup2.hkl
Contains datablock I

CCDC reference: 636764

Key indicators

  • Single-crystal X-ray study
  • T = 200 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.052
  • wR factor = 0.157
  • Data-to-parameter ratio = 10.0

checkCIF/PLATON results

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Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95 PLAT396_ALERT_2_B Deviating Si-O-Si Angle from 150 Deg for O1 180.00 Deg.
Alert level C PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.99
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al., 2006); software used to prepare material for publication: WinGX (Farrugia, 1999).

1,3-diethyl-1,1,3,3-tetraphenyldisiloxane top
Crystal data top
C28H30OSi2F(000) = 468
Mr = 438.7Dx = 1.199 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2 ybcCell parameters from 1046 reflections
a = 7.8479 (14) Åθ = 2.9–21.5°
b = 20.603 (3) ŵ = 0.16 mm1
c = 7.5978 (15) ÅT = 200 K
β = 98.541 (19)°Block, colourless
V = 1214.9 (4) Å30.22 × 0.20 × 0.16 mm
Z = 2
Data collection top
Kuma KM-4-CCD
diffractometer
Rint = 0.055
Graphite monochromatorθmax = 25°, θmin = 2.9°
ω scansh = 79
4916 measured reflectionsk = 2423
2028 independent reflectionsl = 88
1590 reflections with I > 2σ(I)
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.052All H-atom parameters refined
wR(F2) = 0.157 w = 1/[σ2(Fo2) + (0.0917P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.14(Δ/σ)max = 0.001
2028 reflectionsΔρmax = 0.35 e Å3
203 parametersΔρmin = 0.39 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.023 (6)
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
Si11.09802 (9)0.43801 (3)0.59915 (11)0.0271 (3)
O110.50.50.0409 (8)
C10.9376 (3)0.38760 (12)0.6963 (4)0.0278 (7)
H10.741 (4)0.3953 (14)0.482 (4)0.030 (7)*
C20.7737 (4)0.37714 (15)0.6016 (4)0.0363 (7)
H20.549 (4)0.3328 (16)0.604 (5)0.048 (9)*
C30.6552 (4)0.33821 (16)0.6681 (5)0.0422 (8)
H30.612 (5)0.2787 (17)0.879 (5)0.058 (10)*
C40.6965 (4)0.30874 (15)0.8311 (5)0.0399 (8)
H40.886 (4)0.3012 (16)1.055 (5)0.050 (9)*
C50.8563 (4)0.31852 (15)0.9296 (4)0.0381 (8)
H51.081 (4)0.3622 (14)0.942 (4)0.041 (9)*
C60.9759 (4)0.35767 (13)0.8627 (4)0.0332 (7)
C71.1954 (3)0.38964 (13)0.4311 (4)0.0267 (6)
C81.1629 (4)0.32399 (14)0.4004 (4)0.0326 (7)
H81.088 (4)0.3037 (13)0.458 (4)0.025 (7)*
C91.2475 (4)0.28850 (15)0.2849 (4)0.0389 (8)
H91.225 (4)0.2454 (19)0.265 (5)0.055 (10)*
C101.3660 (4)0.31838 (17)0.1959 (4)0.0412 (8)
H101.420 (4)0.2927 (15)0.120 (4)0.037 (8)*
C111.4011 (4)0.38324 (16)0.2214 (4)0.0396 (8)
H111.478 (4)0.4026 (16)0.161 (4)0.043 (9)*
C121.3162 (4)0.41843 (15)0.3361 (4)0.0353 (7)
H121.342 (4)0.4613 (15)0.350 (4)0.031 (8)*
C131.2754 (4)0.46672 (16)0.7707 (4)0.0359 (7)
H13A1.359 (4)0.4928 (17)0.701 (5)0.055 (10)*
H13B1.331 (5)0.4325 (17)0.837 (5)0.054 (10)*
C141.2228 (5)0.51360 (19)0.9082 (5)0.0491 (9)
H14A1.173 (4)0.5534 (18)0.847 (5)0.051 (10)*
H14B1.320 (4)0.5296 (16)0.990 (5)0.049 (10)*
H14C1.145 (5)0.4942 (19)0.978 (5)0.064 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Si10.0226 (4)0.0235 (4)0.0354 (5)0.0003 (3)0.0050 (3)0.0019 (3)
O10.0374 (16)0.0299 (15)0.056 (2)0.0054 (12)0.0087 (15)0.0108 (14)
C10.0248 (14)0.0244 (13)0.0346 (16)0.0031 (10)0.0062 (12)0.0002 (11)
C20.0265 (15)0.0405 (17)0.0411 (19)0.0030 (12)0.0020 (14)0.0071 (14)
C30.0243 (15)0.0477 (19)0.054 (2)0.0082 (14)0.0022 (15)0.0002 (16)
C40.0373 (17)0.0385 (17)0.047 (2)0.0075 (13)0.0161 (15)0.0018 (15)
C50.0422 (17)0.0386 (17)0.0346 (18)0.0026 (13)0.0093 (15)0.0028 (14)
C60.0295 (16)0.0333 (15)0.0363 (18)0.0022 (12)0.0030 (14)0.0005 (13)
C70.0217 (13)0.0289 (14)0.0280 (15)0.0004 (10)0.0015 (12)0.0042 (11)
C80.0335 (16)0.0334 (15)0.0318 (17)0.0030 (12)0.0078 (13)0.0038 (13)
C90.0475 (19)0.0324 (16)0.0353 (18)0.0023 (14)0.0006 (15)0.0034 (14)
C100.0385 (18)0.053 (2)0.0318 (18)0.0109 (15)0.0045 (15)0.0024 (15)
C110.0298 (16)0.054 (2)0.037 (2)0.0025 (14)0.0102 (14)0.0043 (15)
C120.0314 (16)0.0335 (16)0.0410 (19)0.0041 (13)0.0050 (14)0.0040 (14)
C130.0281 (15)0.0410 (17)0.0387 (19)0.0043 (13)0.0056 (14)0.0041 (15)
C140.050 (2)0.053 (2)0.047 (2)0.0131 (18)0.0140 (19)0.0160 (18)
Geometric parameters (Å, º) top
Si1—O11.6181 (7)C7—C121.405 (4)
Si1—C131.857 (3)C8—C91.385 (4)
Si1—C11.867 (3)C8—H80.89 (3)
Si1—C71.870 (3)C9—C101.374 (5)
O1—Si1i1.6181 (7)C9—H90.91 (4)
C1—C21.394 (4)C10—C111.372 (5)
C1—C61.399 (4)C10—H100.93 (3)
C2—C31.380 (4)C11—C121.379 (4)
C2—H10.98 (3)C11—H110.91 (3)
C3—C41.374 (5)C12—H120.91 (3)
C3—H20.91 (3)C13—C141.524 (5)
C4—C51.377 (4)C13—H13A1.05 (4)
C4—H31.01 (4)C13—H13B0.94 (4)
C5—C61.390 (4)C14—H14A0.99 (4)
C5—H41.01 (4)C14—H14B0.97 (4)
C6—H50.95 (3)C14—H14C0.95 (4)
C7—C81.390 (4)
O1—Si1—C13109.29 (11)C9—C8—C7121.8 (3)
O1—Si1—C1108.74 (9)C9—C8—H8118.6 (18)
C13—Si1—C1112.27 (14)C7—C8—H8119.6 (18)
O1—Si1—C7108.48 (9)C10—C9—C8119.9 (3)
C13—Si1—C7108.01 (13)C10—C9—H9119 (2)
C1—Si1—C7109.98 (12)C8—C9—H9121 (2)
Si1—O1—Si1i180C11—C10—C9120.2 (3)
C2—C1—C6117.2 (3)C11—C10—H10122.9 (19)
C2—C1—Si1120.4 (2)C9—C10—H10116.9 (19)
C6—C1—Si1122.4 (2)C10—C11—C12119.7 (3)
C3—C2—C1121.4 (3)C10—C11—H11120 (2)
C3—C2—H1117.6 (17)C12—C11—H11121 (2)
C1—C2—H1120.9 (17)C11—C12—C7121.9 (3)
C4—C3—C2120.4 (3)C11—C12—H12117.6 (19)
C4—C3—H2120 (2)C7—C12—H12120.5 (19)
C2—C3—H2119 (2)C14—C13—Si1115.6 (2)
C3—C4—C5119.9 (3)C14—C13—H13A106 (2)
C3—C4—H3121 (2)Si1—C13—H13A105 (2)
C5—C4—H3119 (2)C14—C13—H13B105 (2)
C4—C5—C6119.8 (3)Si1—C13—H13B112 (2)
C4—C5—H4121.7 (19)H13A—C13—H13B113 (3)
C6—C5—H4118.3 (19)C13—C14—H14A109 (2)
C5—C6—C1121.4 (3)C13—C14—H14B113 (2)
C5—C6—H5113.2 (19)H14A—C14—H14B104 (3)
C1—C6—H5125.4 (19)C13—C14—H14C112 (2)
C8—C7—C12116.5 (3)H14A—C14—H14C112 (3)
C8—C7—Si1123.3 (2)H14B—C14—H14C107 (3)
C12—C7—Si1120.1 (2)
Symmetry code: (i) x+2, y+1, z+1.
 

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