Information card for entry 2018999

Structure parameters

• Chemical name: <i>N</i>-Methyl-<i>N</i>'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide
• Formula: C13 H11 N5 O3
• Calculated formula: C13 H11 N5 O3
• SMILES: O=C(N(/N=C/c1ccc(N(=O)=O)cc1)C)c1nccnc1
• Title of publication: Five <i>N</i>'-benzylidene-<i>N</i>-methylpyrazine-2-carbohydrazides
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Rodrigues, Ana S. M. C.; Wardell, James L.; da Lima, Camillo H.; de Souza, Marcus V. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 549 - 555
• a: 17.51 ± 0.002 Å
• b: 10.5421 ± 0.0011 Å
• c: 14.9638 ± 0.0014 Å
• α: 90°
• β: 107.887 ± 0.008°
• γ: 90°
• Cell volume: 2628.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes