Information card for entry 2239170

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
• Formula: C13 H11 Cl N4 O3
• Calculated formula: C13 H11 Cl N4 O3
• SMILES: Clc1c(/C=N/NC(=O)c2n(cc(N(=O)=O)c2)C)cccc1
• Title of publication: (<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
• Authors of publication: Wang, Jinglin; He, Rong; Xin, Zhijuan; Shen, Huiling; Wang, Cairong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o99
• a: 13.7649 ± 0.0013 Å
• b: 12.4993 ± 0.0011 Å
• c: 8.1263 ± 0.001 Å
• α: 90°
• β: 95.523 ± 0.001°
• γ: 90°
• Cell volume: 1391.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes