Information card for entry 4037237

Structure parameters

• Common name: 3,4,5-triaryl-benzonitrile
• Chemical name: 4-(2,4-Dimethoxyphen-1-yl)-5-(4-methoxyphen-1-yl) -3-methylsulfanyl-6-(naphthalen-1-yl)benzo-2-carbonitrile
• Formula: C34 H29 N O3 S
• Calculated formula: C34 H29 N O3 S
• SMILES: c1(c(c(c(c(c1c1cccc2ccccc12)c1ccc(cc1)OC)c1ccc(cc1OC)OC)C)C#N)SC
• Title of publication: Rotationally Hindered Biphenyls and Terphenyls: Synthesis, Molecular Dynamics, and Configurational Assignment.
• Authors of publication: Goel, Atul; Kumar, Vijay; Hemberger, Yasmin; Singh, Fateh V.; Nag, Pankaj; Knauer, Michael; Kant, Ruchir; Raghunandan, Resmi; Maulik, Prakas Ranjan; Bringmann, Gerhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10721 - 10732
• a: 8.804 ± 0.001 Å
• b: 21.251 ± 0.004 Å
• c: 17.142 ± 0.004 Å
• α: 90°
• β: 117.382 ± 0.011°
• γ: 90°
• Cell volume: 2847.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1438
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No