Information card for entry 7113657

Structure parameters

• Formula: C21 H28 S2
• Calculated formula: C21 H28 S2
• SMILES: s1c2c3sccc3C(c2cc1)=CCCCCCCCCCCC
• Title of publication: Synthesis, solid state structure and polymerisation of a fully planar cyclopentadithiophene
• Authors of publication: Coppo, Paolo; Adams, Harry; Cupertino, Domenico C.; Yeates, Stephen G.; Turner, Michael L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2548 - 2549
• a: 9.056 ± 0.006 Å
• b: 5.486 ± 0.003 Å
• c: 38.19 ± 0.02 Å
• α: 90°
• β: 93.995 ± 0.015°
• γ: 90°
• Cell volume: 1892.7 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1253
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104833
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No