Information card for entry 2015768

Structure parameters

• Chemical name: 2-chlorobenzonitrile
• Formula: C7 H4 Cl N
• Calculated formula: C7 H4 Cl N
• SMILES: c1(c(cccc1)Cl)C#N
• Title of publication: <i>o</i>-Chloro- and <i>o</i>-bromobenzonitrile: pseudosymmetry and pseudo-isostructural packing
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o14 - o16
• a: 18.999 ± 0.004 Å
• b: 3.841 ± 0.0008 Å
• c: 41.69 ± 0.008 Å
• α: 90°
• β: 122.96 ± 0.03°
• γ: 90°
• Cell volume: 2552.7 ± 1.3 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes