Information card for entry 2212656

Structure parameters

• Chemical name: 5-[(4-Methylphenyl)methyl]benzene-1,2,4-tricarbonitrile
• Formula: C17 H11 N3
• Calculated formula: C17 H11 N3
• SMILES: N#Cc1cc(c(cc1C#N)C#N)Cc1ccc(cc1)C
• Title of publication: 5-[(4-Methylphenyl)methyl]benzene-1,2,4-tricarbonitrile
• Authors of publication: Zhi-Feng Lu; Jian-Hua Xu; Jeannie Bee-Jan Teh; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1230 - o1231
• a: 9.5455 ± 0.0002 Å
• b: 9.35 ± 0.0002 Å
• c: 15.3899 ± 0.0003 Å
• α: 90°
• β: 95.617 ± 0.001°
• γ: 90°
• Cell volume: 1366.96 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes