Information card for entry 2005446

Structure parameters

• Common name: Compound 5
• Chemical name: 4-methylpyridazin-3(2H)-one
• Formula: C5 H6 N2 O
• Calculated formula: C5 H6 N2 O
• SMILES: n1[nH]c(=O)c(C)cc1
• 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: 11.8328 ± 0.0016 Å
• b: 7.5583 ± 0.0014 Å
• c: 12.387 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.207
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1738
• Weighted residual factors for significantly intense reflections: 0.1085
• Goodness-of-fit parameter for all reflections: 0.933
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No