Information card for entry 1503385

Structure parameters

• Formula: C28 H22 S8
• Calculated formula: C28 H22 S8
• SMILES: S(C1=C(SC)SC(=Cc2ccc(cc2)C#CC#Cc2ccc(C=C3SC(=C(SC)S3)SC)cc2)S1)C
• Title of publication: Acetylenic phenyldithiafulvene: a versatile synthon for TTFV-based macromolecules.
• Authors of publication: Chen, Guang; Mahmud, Ilias; Dawe, Louise N.; Zhao, Yuming
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 704 - 707
• a: 5.352 ± 0.009 Å
• b: 7.214 ± 0.011 Å
• c: 35.96 ± 0.06 Å
• α: 90°
• β: 90.798 ± 0.017°
• γ: 90°
• Cell volume: 1388 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1218
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.3427
• Weighted residual factors for all reflections included in the refinement: 0.359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.511
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No