Information card for entry 2007168

Structure parameters

• Formula: C18 H17 N S
• Calculated formula: C18 H17 N S
• SMILES: S=C(C(Cc1ccc(cc1)C#N)(C)C)c1ccccc1
• Title of publication: 3-(4-Cyanophenyl)-2,2-dimethyl-1-phenylpropane-1-thione
• Authors of publication: Fu, Tai Y.; Scheffer, John R.; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 496 - 497
• a: 23.106 ± 0.013 Å
• b: 16.445 ± 0.012 Å
• c: 7.985 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3034 ± 4 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No