Information card for entry 2222756

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-1-(4-nitrobenzoyl)thiourea
• Formula: C14 H10 Br N3 O3 S
• Calculated formula: C14 H10 Br N3 O3 S
• SMILES: S=C(Nc1ccc(Br)cc1)NC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 1-(4-Bromophenyl)-1-(4-nitrobenzoyl)thiourea
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Tahir, Arifa; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1870 - o1871
• a: 7.0112 ± 0.0003 Å
• b: 8.9697 ± 0.0005 Å
• c: 11.9693 ± 0.0006 Å
• α: 87.386 ± 0.005°
• β: 75.044 ± 0.004°
• γ: 87.511 ± 0.004°
• Cell volume: 726.08 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes