Information card for entry 2217510

Structure parameters

• Chemical name: 4,4-Bis(4-methylphenylsulfanyl)-1,1-diphenyl-2-azabuta-1,3-diene
• Formula: C29 H25 N S2
• Calculated formula: C29 H25 N S2
• SMILES: S(C(=CN=C(c1ccccc1)c1ccccc1)Sc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: 4,4-Bis(4-methylphenylsulfanyl)-1,1-diphenyl-2-azabuta-1,3-diene
• Authors of publication: Kinghat, Rodolphe; Boudiba, Hamid; Khatyr, Abderrahim; Knorr, Michael; Kubicki, Marek M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o370 - o370
• a: 6.934 ± 0.001 Å
• b: 12.3009 ± 0.0002 Å
• c: 14.4247 ± 0.0003 Å
• α: 101.737 ± 0.0008°
• β: 98.2522 ± 0.0007°
• γ: 93.04 ± 0.001°
• Cell volume: 1187.85 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes