Information card for entry 2011396

Structure parameters

• Chemical name: 2,4,6-trichloro-1-isocyanobenzene
• Formula: C7 H2 Cl3 N
• Calculated formula: C7 H2 Cl3 N
• SMILES: Clc1c(c(Cl)cc(Cl)c1)[N]#[C]
• Title of publication: 2,4,6-Trichlorophenylisonitrile and 2,4,6-trichlorobenzonitrile
• Authors of publication: Pink, Maren; Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1271 - 1273
• a: 4.5907 ± 0.0006 Å
• b: 15.975 ± 0.002 Å
• c: 11.173 ± 0.0013 Å
• α: 90°
• β: 97.187 ± 0.002°
• γ: 90°
• Cell volume: 812.95 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.083
• Goodness-of-fit parameter for all reflections: 0.93
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes