Information card for entry 7150657

Structure parameters

• Common name: 1,3,4,6,7,9-Hexamethylbenzo(1,2-c:3,4-c':5,6-c'')trithiophene
• Formula: C18 H18 S3
• Calculated formula: C18 H18 S3
• SMILES: s1c(c2c3c(sc(c3c3c(sc(c3c2c1C)C)C)C)C)C
• Title of publication: 1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c′:5,6-c′′]trithiophene: a twisted heteroarene
• Authors of publication: Wu, Yao-Ting; Tai, Chia-Cheng; Lin, Wei-Chih; Baldridge, Kim K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 13
• Pages of publication: 2748 - 2755
• a: 20.7 ± 0.003 Å
• b: 8.1002 ± 0.0011 Å
• c: 19.248 ± 0.003 Å
• α: 90°
• β: 94.392 ± 0.002°
• γ: 90°
• Cell volume: 3217.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No