Information card for entry 1560127

Structure parameters

• Formula: C33 H20.5 Cl0.5 O S2
• Calculated formula: C33 H20.5 Cl0.5 O S2
• SMILES: s1c(C2(c3c(C(=O)c4cc5ccccc5cc24)cc2ccccc2c3)c2sccc2)ccc1.Clc1ccccc1
• Title of publication: Novel butterfly-shaped organic semiconductor and single-walled carbon nanotube composites for high performance thermoelectric generators
• Authors of publication: Wei, Lai; Huang, Hongfeng; Gao, Chunmei; Liu, Danqing; Wang, Lei
• Journal of publication: Materials Horizons
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 1207 - 1215
• a: 11.127 ± 0.002 Å
• b: 15.964 ± 0.003 Å
• c: 16.195 ± 0.003 Å
• α: 73.91 ± 0.03°
• β: 72.41 ± 0.03°
• γ: 73.02 ± 0.03°
• Cell volume: 2565.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.1582
• Weighted residual factors for significantly intense reflections: 0.5024
• Weighted residual factors for all reflections included in the refinement: 0.5178
• Goodness-of-fit parameter for all reflections included in the refinement: 4.515
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No