Information card for entry 2005448

Structure parameters

• Common name: Compound 7.H~2~O
• Chemical name: 6-methylpyridazin-3(2H)-one monohydrate
• Formula: C5 H8 N2 O2
• Calculated formula: C5 H8 N2 O2
• SMILES: Cc1ccc(=O)[nH]n1.O
• Title of publication: Four Simple Pyridazin-3(2<i>H</i>)-ones
• Authors of publication: Blake, A. J.; McNab, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2622 - 2627
• a: 6.325 ± 0.002 Å
• b: 6.322 ± 0.003 Å
• c: 15.597 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 623.7 ± 0.4 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.1529
• Weighted residual factors for significantly intense reflections: 0.1229
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No