Information card for entry 4023462

Structure parameters

• Formula: C20 H6 S3
• Calculated formula: C20 H6 S3
• Title of publication: Structure-Property Investigations of Conjugated Thiophenes Fused onto a Dehydro[14]annulene Scaffold
• Authors of publication: Matthew J. O'Connor; Robert B. Yelle; Lev N. Zakharov; Michael M. Haley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4424 - 4432
• a: 17.698 ± 0.002 Å
• b: 10.0144 ± 0.0013 Å
• c: 19.344 ± 0.003 Å
• α: 90°
• β: 113.957 ± 0.002°
• γ: 90°
• Cell volume: 3133.2 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No