Information card for entry 2212017

Structure parameters

• Chemical name: 1-(2-Chlorophenyl)cyclohexanecarbonitrile
• Formula: C13 H14 Cl N
• Calculated formula: C13 H14 Cl N
• SMILES: C1(CCCCC1)(C#N)c1c(cccc1)Cl
• Title of publication: 1-(2-Chlorophenyl)cyclohexanecarbonitrile
• Authors of publication: Lemmerer, Andreas; Michael, Joseph P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o916 - o917
• a: 7.768 ± 0.0005 Å
• b: 11.9121 ± 0.0009 Å
• c: 12.9065 ± 0.0008 Å
• α: 90°
• β: 107.129 ± 0.004°
• γ: 90°
• Cell volume: 1141.31 ± 0.14 ų
• Cell 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 significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes