Information card for entry 8102570

Structure parameters

• Formula: C18 H12 Br2 S3
• Calculated formula: C18 H12 Br2 S3
• SMILES: Brc1cc(c(c2c3c(cccc3)sc2c2c(cc(Br)s2)C)s1)C
• Title of publication: Crystal structure of 2,3-bis(5-bromo-3-methylthiophen-2-yl)benzo[b]thiophene, C18H12Br2S3
• Authors of publication: Xiaochuan Li; Bingcai Wang; Young-A Son; Jiange Wang; Sheng Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 691
• a: 11.948 ± 0.0016 Å
• b: 7.9846 ± 0.001 Å
• c: 19.863 ± 0.003 Å
• α: 90°
• β: 105.998 ± 0.002°
• γ: 90°
• Cell volume: 1821.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No