Information card for entry 2207274

Structure parameters

• Chemical name: 5-Benzylbenzene-1,2,4-tricarbonitrile
• Formula: C16 H9 N3
• Calculated formula: C16 H9 N3
• SMILES: N#Cc1c(Cc2ccccc2)cc(c(c1)C#N)C#N
• Title of publication: 5-Benzylbenzene-1,2,4-tricarbonitrile
• Authors of publication: Yan-Guang Wang; Hui-Ying An; Zhi-Feng Lu; Lin Wu; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3543 - o3544
• a: 11.289 ± 0.002 Å
• b: 8.638 ± 0.0017 Å
• c: 14.193 ± 0.003 Å
• α: 90°
• β: 113.42 ± 0.03°
• γ: 90°
• Cell volume: 1270 ± 0.5 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 3
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes