Information card for entry 2230008

Structure parameters

• Chemical name: 1-(3,5-Dinitrobenzoyl)-3,3-dipropylthiourea
• Formula: C14 H18 N4 O5 S
• Calculated formula: C14 H18 N4 O5 S
• SMILES: S=C(N(CCC)CCC)NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 1-(3,5-Dinitrobenzoyl)-3,3-dipropylthiourea
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Sher, Muhammad; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1162
• a: 7.9406 ± 0.0004 Å
• b: 21.2839 ± 0.001 Å
• c: 9.5967 ± 0.0004 Å
• α: 90°
• β: 94.379 ± 0.004°
• γ: 90°
• Cell volume: 1617.17 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0697
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes