Information card for entry 2235845

Structure parameters

• Chemical name: 1-(3-Bromophenyl)thiourea
• Formula: C7 H7 Br N2 S
• Calculated formula: C7 H7 Br N2 S
• SMILES: Brc1cccc(NC(=S)N)c1
• Title of publication: 1-(3-Bromophenyl)thiourea
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2462
• a: 5.5308 ± 0.0008 Å
• b: 8.5316 ± 0.0012 Å
• c: 9.4249 ± 0.0014 Å
• α: 103.5 ± 0.003°
• β: 90.878 ± 0.003°
• γ: 97.232 ± 0.004°
• Cell volume: 428.54 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0274
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes