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1,4-Diisocyano-2,5-dimethylbenzene, p-C6H2(CH3)2(NC)2, crystallizes in the monoclinic space group P21/c. One-half of the molecule is crystallographically independent, with the other half being generated by an inversion centre located at the centre of the molecule.
Supporting information
CCDC reference: 226954
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.002 Å
- R factor = 0.048
- wR factor = 0.131
- Data-to-parameter ratio = 15.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT320_ALERT_2_C Check Hybridisation of C1 in Main Residue . ?
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 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
0 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART(Bruker 1997-2000); cell refinement: SAINT-Plus (Bruker 1997-1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: Please supply.
1,4-diisonitrile-2,5-dimethylbenzene
top
Crystal data top
C10H8N2 | F(000) = 164 |
Mr = 156.18 | Dx = 1.216 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 3.9754 (9) Å | Cell parameters from 2218 reflections |
b = 9.263 (2) Å | θ = 2.8–28.3° |
c = 11.591 (3) Å | µ = 0.08 mm−1 |
β = 91.690 (4)° | T = 100 K |
V = 426.64 (17) Å3 | Block, colourless |
Z = 2 | 0.3 × 0.2 × 0.2 mm |
Data collection top
Bruker AXS SMART APEX CCD diffractometer | 827 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.044 |
Graphite monochromator | θmax = 28.3°, θmin = 2.8° |
ω scans | h = −5→5 |
4084 measured reflections | k = −12→12 |
1069 independent reflections | l = −15→15 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.131 | All H-atom parameters refined |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0698P)2 + 0.6662P] where P = (Fo2 + 2Fc2)/3 |
1069 reflections | (Δ/σ)max < 0.001 |
71 parameters | Δρmax = 0.32 e Å−3 |
0 restraints | Δρmin = −0.19 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
N1 | 0.1955 (3) | 0.57034 (12) | 0.70445 (9) | 0.0253 (3) | |
C3 | 0.3709 (3) | 0.39095 (14) | 0.56848 (11) | 0.0223 (3) | |
H3 | 0.271 (4) | 0.3194 (16) | 0.6174 (13) | 0.019 (3)* | |
C2 | 0.3513 (3) | 0.53568 (14) | 0.60064 (10) | 0.0218 (3) | |
C5 | 0.5458 (4) | 0.19647 (15) | 0.42952 (14) | 0.0297 (4) | |
H5A | 0.416 (5) | 0.137 (2) | 0.4807 (17) | 0.046 (5)* | |
H5B | 0.776 (5) | 0.163 (2) | 0.4300 (16) | 0.050 (6)* | |
H5C | 0.440 (5) | 0.181 (2) | 0.3488 (19) | 0.051 (5)* | |
C4 | 0.5215 (3) | 0.35178 (14) | 0.46631 (11) | 0.0223 (3) | |
C1 | 0.0666 (4) | 0.60272 (16) | 0.78962 (13) | 0.0327 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
N1 | 0.0280 (6) | 0.0240 (6) | 0.0238 (6) | 0.0020 (5) | 0.0006 (5) | 0.0007 (4) |
C3 | 0.0238 (7) | 0.0196 (6) | 0.0236 (7) | −0.0017 (5) | 0.0004 (5) | 0.0035 (5) |
C2 | 0.0213 (6) | 0.0233 (7) | 0.0208 (6) | 0.0008 (5) | 0.0008 (5) | 0.0002 (5) |
C5 | 0.0377 (9) | 0.0191 (6) | 0.0323 (8) | 0.0008 (6) | 0.0019 (6) | −0.0025 (6) |
C4 | 0.0230 (6) | 0.0192 (7) | 0.0245 (7) | 0.0005 (5) | −0.0021 (5) | 0.0001 (5) |
C1 | 0.0357 (8) | 0.0329 (8) | 0.0299 (8) | 0.0059 (6) | 0.0048 (6) | −0.0007 (6) |
Geometric parameters (Å, º) top
N1—C1 | 1.1648 (19) | C2—C4i | 1.4027 (18) |
N1—C2 | 1.4066 (17) | C5—C4 | 1.5044 (19) |
C3—C4 | 1.391 (2) | C5—H5A | 0.97 (2) |
C3—C2 | 1.3944 (19) | C5—H5B | 0.96 (2) |
C3—H3 | 0.965 (16) | C5—H5C | 1.02 (2) |
| | | |
C1—N1—C2 | 178.26 (14) | C4—C5—H5B | 111.9 (12) |
C4—C3—C2 | 120.49 (12) | H5A—C5—H5B | 109.5 (17) |
C4—C3—H3 | 121.1 (9) | C4—C5—H5C | 111.2 (11) |
C2—C3—H3 | 118.4 (9) | H5A—C5—H5C | 105.6 (16) |
C3—C2—C4i | 122.88 (12) | H5B—C5—H5C | 109.0 (16) |
C3—C2—N1 | 118.53 (12) | C3—C4—C2i | 116.64 (12) |
C4i—C2—N1 | 118.59 (12) | C3—C4—C5 | 121.58 (12) |
C4—C5—H5A | 109.5 (12) | C2i—C4—C5 | 121.79 (13) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
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