Information card for entry 2239586

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-3-(3-chloropropanoyl)thiourea
• Formula: C10 H10 Br Cl N2 O S
• Calculated formula: C10 H10 Br Cl N2 O S
• SMILES: ClCCC(=O)NC(=S)Nc1ccc(cc1)Br
• Title of publication: 1-(4-Bromophenyl)-3-(3-chloropropanoyl)thiourea
• Authors of publication: Abosadiya, Hamza M.; Hasbullah, Siti Aishah; Yamin, Bohari M.; Fadzil, Adibatul H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o685
• a: 5.3899 ± 0.0004 Å
• b: 8.3705 ± 0.0005 Å
• c: 13.7369 ± 0.0008 Å
• α: 91.209 ± 0.002°
• β: 96.417 ± 0.002°
• γ: 92.731 ± 0.002°
• Cell volume: 614.96 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes