Information card for entry 2223926

Structure parameters

• Chemical name: 3-Methyl-1,2,4-triazolo[3,4-<i>a</i>]phthalazine monohydrate
• Formula: C10 H10 N4 O
• Calculated formula: C10 H10 N4 O
• SMILES: n1nc(C)n2ncc3ccccc3c12.O
• Title of publication: 3-Methyl-1,2,4-triazolo[3,4-<i>a</i>]phthalazine monohydrate
• Authors of publication: Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2694
• a: 7.3009 ± 0.0009 Å
• b: 7.9253 ± 0.0009 Å
• c: 9.2755 ± 0.001 Å
• α: 109.663 ± 0.01°
• β: 104.91 ± 0.01°
• γ: 95.83 ± 0.009°
• Cell volume: 477.83 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes