Information card for entry 2239893

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-Benzylidene-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
• Formula: C13 H12 N4 O3
• Calculated formula: C13 H12 N4 O3
• SMILES: N(/NC(=O)c1n(cc(N(=O)=O)c1)C)=C\c1ccccc1
• Title of publication: Crystal structure of (<i>E</i>)-<i>N</i>'-benzylidene-1-methyl-4-nitro-1<i>H</i>-pyrrole-2-carbohydrazide
• Authors of publication: Wang, Zhijun; Zhou, Chengyong; Yan, Lei; Wang, Jinglin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o995
• a: 13.03 ± 0.003 Å
• b: 11.9 ± 0.003 Å
• c: 8.331 ± 0.002 Å
• α: 90°
• β: 95.409 ± 0.003°
• γ: 90°
• Cell volume: 1286 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0887
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes