Information card for entry 2238487

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(phenylcarbamothioyl)benzene-1,3-dicarboxamide
• Formula: C22 H18 N4 O2 S2
• Calculated formula: C22 H18 N4 O2 S2
• SMILES: O=C(c1cccc(c1)C(=O)NC(=S)Nc1ccccc1)NC(=S)Nc1ccccc1
• Title of publication: <i>N</i>,<i>N</i>'-Bis(phenylcarbamothioyl)benzene-1,3-dicarboxamide
• Authors of publication: Ngaini, Zainab; Mohd Ariff, Maya Asyikin; Wan Zullkiplee, Wan Sharifatun Handayani; Hussain, Hasnain; Rosli, Mohd Mustaqim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1374 - o1375
• a: 11.1812 ± 0.0002 Å
• b: 11.5623 ± 0.0002 Å
• c: 16.4471 ± 0.0002 Å
• α: 101.42 ± 0.001°
• β: 98.127 ± 0.001°
• γ: 101.316 ± 0.001°
• Cell volume: 2007.43 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0592
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes