Information card for entry 2223123

Structure parameters

• Chemical name: 1-(Benzothiazol-2-yl)-3-(4-nitrobenzoyl)thiourea
• Formula: C15 H10 N4 O3 S2
• Calculated formula: C15 H10 N4 O3 S2
• SMILES: s1c(nc2ccccc12)NC(=S)NC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 1-(Benzothiazol-2-yl)-3-(4-nitrobenzoyl)thiourea
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2106
• a: 7.1596 ± 0.0003 Å
• b: 17.9071 ± 0.0005 Å
• c: 11.5768 ± 0.0004 Å
• α: 90°
• β: 96.446 ± 0.004°
• γ: 90°
• Cell volume: 1474.85 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes