Information card for entry 2240654

Structure parameters

• Common name: 4-Formylpyridine semicarbazone hemihydrate
• Chemical name: (<i>E</i>)-1-(Pyridin-4-ylmethylene)semicarbazide hemihydrate
• Formula: C7 H9 N4 O1.5
• Calculated formula: C7 H9 N4 O1.5
• SMILES: O.C(=O)(N)N/N=C/c1ccncc1
• Title of publication: Crystal structure of 4-formylpyridine semicarbazone hemihydrate
• Authors of publication: Inoue, Mayara Hissami; Back, Davi F.; Burrow, Robert A.; Nunes, Fábio Souza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o317 - o318
• a: 25.0636 ± 0.0013 Å
• b: 5.3725 ± 0.0003 Å
• c: 13.0124 ± 0.0007 Å
• α: 90°
• β: 111.717 ± 0.003°
• γ: 90°
• Cell volume: 1627.81 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0419
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes