Information card for entry 1507519

Structure parameters

• Formula: C16 H11 Cl3 O S3
• Calculated formula: C16 H11 Cl3 O S3
• Title of publication: Synthesis and Crystal Structure of a Tubular Sexithiophene
• Authors of publication: Marsella, Michael J.; Yoon, Kunsang; Tham, Fook S.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 13
• Pages of publication: 2129
• a: 24.646 ± 0.005 Å
• b: 10.612 ± 0.002 Å
• c: 13.602 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3557.5 ± 1.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No