Information card for entry 2225814

Structure parameters

• Chemical name: <i>N</i>'-Acetyl-5-amino-1-methyl-1<i>H</i>-pyrazole-4-carbohydrazonamide dihydrate
• Formula: C7 H16 N6 O3
• Calculated formula: C7 H16 N6 O3
• SMILES: O=C(N/N=C(\N)c1c(n(nc1)C)N)C.O.O
• Title of publication: <i>N</i>'-Acetyl-5-amino-1-methyl-1<i>H</i>-pyrazole-4-carbohydrazonamide dihydrate
• Authors of publication: Dolzhenko, Anna V.; Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Pastorin, Giorgia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1209 - o1210
• a: 7.5496 ± 0.0009 Å
• b: 7.6208 ± 0.0009 Å
• c: 11.2518 ± 0.0013 Å
• α: 102.645 ± 0.002°
• β: 101.44 ± 0.002°
• γ: 110.81 ± 0.002°
• Cell volume: 562.75 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes