Information card for entry 2201109

Structure parameters

• Chemical name: 5-(1,4-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4- benzenetricarbonitrile
• Formula: C27 H21 N3
• Calculated formula: C27 H21 N3
• SMILES: N#Cc1cc(c(cc1[C@]1(c2ccccc2[C@@](CC1)(c1ccccc1)C)C)C#N)C#N.N#Cc1cc(c(cc1[C@@]1(c2ccccc2[C@](CC1)(c1ccccc1)C)C)C#N)C#N
• Title of publication: 5-(1,4-Dimethyl-4-phenyl-1,2,3,4-tetrahydro-1-naphthyl)-1,2,4-benzenetricarbonitrile
• Authors of publication: Anwar Usman; Ibrahim Abdul Razak; Hoong-Kun Fun; Suchada Chantrapromma; Min Zhang; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o467 - o468
• a: 9.0481 ± 0.0004 Å
• b: 8.2368 ± 0.0004 Å
• c: 28.4787 ± 0.0013 Å
• α: 90°
• β: 97.384 ± 0.001°
• γ: 90°
• Cell volume: 2104.84 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1155
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes