Information card for entry 2216193

Structure parameters

• Chemical name: 3'-(Methylsulfanyl)biphenyl-4-carbonitrile
• Formula: C14 H11 N S
• Calculated formula: C14 H11 N S
• SMILES: S(c1cc(c2ccc(C#N)cc2)ccc1)C
• Title of publication: 3'-(Methylsulfanyl)biphenyl-4-carbonitrile
• Authors of publication: Zhi-Qiang Zhang; Zhi-Zhi Hu; Cui-Ping Wang; Jing-Bo Yan; Ren He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4581 - o4581
• a: 7.22 ± 0.0014 Å
• b: 11.961 ± 0.002 Å
• c: 12.936 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1117.1 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes