Information card for entry 4507493

Structure parameters

• Formula: C25 H22 N2 S
• Calculated formula: C25 H22 N2 S
• SMILES: S(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cc1)c1ccccc1
• Title of publication: Unusual Twisting and Bending of Phenyltriene with Methylthiolated Biphenyl Sulfane Group in the Crystalline State
• Authors of publication: Seo, Ji-Youn; Jazbinsek, Mojca; Choi, Eun-Young; Lee, Seung-Heon; Yun, Hoseop; Kim, Jong-Taek; Lee, Yoon Sup; Kwon, O-Pil
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1014
• a: 5.9245 ± 0.0004 Å
• b: 45.446 ± 0.003 Å
• c: 7.7993 ± 0.0006 Å
• α: 90°
• β: 94.178 ± 0.002°
• γ: 90°
• Cell volume: 2094.3 ± 0.3 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No