Information card for entry 4507496

Structure parameters

• Formula: C20 H20 N2 S
• Calculated formula: C20 H20 N2 S
• SMILES: C1(=C(C#N)C#N)CC(CC(=C1)/C=C/c1ccc(cc1)SC)(C)C
• 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: 6.2408 ± 0.0005 Å
• b: 17.238 ± 0.0014 Å
• c: 16.7115 ± 0.0016 Å
• α: 90°
• β: 91.427 ± 0.003°
• γ: 90°
• Cell volume: 1797.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No