Information card for entry 2212321

Structure parameters

• Formula: C13 H10 Br2 N2 S
• Calculated formula: C13 H10 Br2 N2 S
• SMILES: Brc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
• Title of publication: 1,3-Bis(4-bromophenyl)thiourea
• Authors of publication: Muhammed, Niaz; Zia-ur-Rehman,; Ali, Saqib; Meetsma, Auke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o632 - o633
• a: 14.077 ± 0.001 Å
• b: 7.0804 ± 0.0006 Å
• c: 14.054 ± 0.001 Å
• α: 90°
• β: 104.026 ± 0.001°
• γ: 90°
• Cell volume: 1359.01 ± 0.18 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0371
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes