Information card for entry 2202873

Structure parameters

• Chemical name: 4,4'-dicyanobiphenyl
• Formula: C14 H8 N2
• Calculated formula: C14 H8 N2
• SMILES: c1(ccc(cc1)c1ccc(cc1)C#N)C#N
• Title of publication: 4,4'-Dicyanobiphenyl
• Authors of publication: Britton, Doyle; Young Jr, Victor G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1849 - o1851
• a: 3.7798 ± 0.001 Å
• b: 11.368 ± 0.004 Å
• c: 12.089 ± 0.004 Å
• α: 90°
• β: 94.54 ± 0.03°
• γ: 90°
• Cell volume: 517.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes