Information card for entry 2240792

Structure parameters

• Chemical name: [1,1'-Biphenyl]-2,2'-dicarbonitrile
• Formula: C14 H8 N2
• Calculated formula: C14 H8 N2
• SMILES: C(#N)c1ccccc1c1c(C#N)cccc1
• Title of publication: Crystal structure of [1,1'-biphenyl]-2,2'-dicarbonitrile
• Authors of publication: Kang, Gihaeng; Kim, Tae Ho; Jeon, Youngeun; Kim, Jineun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o430
• a: 15.7839 ± 0.0009 Å
• b: 3.9451 ± 0.0002 Å
• c: 16.6079 ± 0.0009 Å
• α: 90°
• β: 101.63 ± 0.003°
• γ: 90°
• Cell volume: 1012.93 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes