Information card for entry 4111858

Structure parameters

• Common name: H-T5-H
• Formula: C12 H4 S5
• Calculated formula: C12 H4 S5
• SMILES: c12c3sccc3sc2c2c(s1)c1c(ccs1)s2
• Title of publication: Synthesis and Structure of Fused α-Oligothiophenes with up to Seven Rings
• Authors of publication: Xinnan Zhang; Adrien P. Côté; Adam J. Matzger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10502 - 10503
• a: 11.171 ± 0.004 Å
• b: 25.098 ± 0.009 Å
• c: 3.8852 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1089.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No