Information card for entry 7229319

Structure parameters

• Formula: C18 H6 Cl4 O2 S3
• Calculated formula: C18 H6 Cl4 O2 S3
• Title of publication: Structure and Characterization of Charge Transfer Complexes of Benzo[1,2-b:3,4-b’:5,6-b”]trithiophene [C3h-BTT]
• Authors of publication: Qin, Qian; Mague, Joel T.; Moses, Khadija Z.; Carnicom, Elizabeth M.; Cava, Robert J.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 14.6914 ± 0.0005 Å
• b: 8.1203 ± 0.0003 Å
• c: 16.3822 ± 0.0005 Å
• α: 90°
• β: 108.381 ± 0.001°
• γ: 90°
• Cell volume: 1854.66 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No