Information card for entry 2205929

Structure parameters

• Chemical name: 3-[2-(3-Chlorophenyl)ethyl]pyridine-2-carbonitrile
• Formula: C14 H11 Cl N2
• Calculated formula: C14 H11 Cl N2
• SMILES: Clc1cccc(CCc2cccnc2C#N)c1
• Title of publication: 3-[2-(3-Chlorophenyl)ethyl]pyridine-2-carbonitrile
• Authors of publication: Xiangping, Li; Haiyong, Chen; Xiaomin, Wang; Changxin Zhou; Yu Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1810 - o1811
• a: 7.5645 ± 0.0008 Å
• b: 12.2332 ± 0.0012 Å
• c: 13.5558 ± 0.0014 Å
• α: 90°
• β: 102.867 ± 0.002°
• γ: 90°
• Cell volume: 1222.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes