Information card for entry 2236739

Structure parameters

• Chemical name: 3-(3,5-Dinitrobenzoyl)-1,1-dimethylthiourea‒<i>N</i>,<i>N</i>-dimethyl- 3,5-dinitrobenzamide (1/1)
• Formula: C19 H19 N7 O10 S
• Calculated formula: C19 H19 N7 O10 S
• SMILES: S=C(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)N(C)C.O=N(=O)c1cc(N(=O)=O)cc(c1)C(=O)N(C)C
• Title of publication: A co-crystal of 3-(3,5-dinitrobenzoyl)-1,1-dimethylthiourea and <i>N</i>,<i>N</i>-dimethyl-3,5-dinitrobenzamide
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3108
• a: 9.8457 ± 0.0005 Å
• b: 10.0057 ± 0.0005 Å
• c: 12.5185 ± 0.0006 Å
• α: 72.413 ± 0.005°
• β: 78.428 ± 0.004°
• γ: 89.129 ± 0.004°
• Cell volume: 1150.34 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes