Information card for entry 7229320

Structure parameters

• Formula: C31 H18 N4 S3
• Calculated formula: C31 H18 N4 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: 11.0658 ± 0.0003 Å
• b: 11.3445 ± 0.0003 Å
• c: 11.9815 ± 0.0003 Å
• α: 67.768 ± 0.001°
• β: 73.706 ± 0.001°
• γ: 88.504 ± 0.001°
• Cell volume: 1330.94 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No