Information card for entry 4026848

Structure parameters

• Formula: C20 H20 S2
• Calculated formula: C20 H20 S2
• SMILES: s1c(c(c2c1cccc2)C1=C(c2c(sc(c2)C)C)CCC1)C
• Title of publication: Synthesis and Characterization of Nonsymmetric Cyclopentene-Based Dithienylethenes
• Authors of publication: Vasily A. Migulin; Michael M. Krayushkin; Valery A. Barachevsky; Olga I. Kobeleva; Tatyana M. Valova; Konstantin A. Lyssenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 332 - 340
• a: 8.3268 ± 0.0008 Å
• b: 13.2672 ± 0.0011 Å
• c: 15.4463 ± 0.0013 Å
• α: 90°
• β: 97.4242 ± 0.0017°
• γ: 90°
• Cell volume: 1692.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No