Information card for entry 2214260

Structure parameters

• Chemical name: Phthalazin-1(2H)-one
• Formula: C8 H6 N2 O
• Calculated formula: C8 H6 N2 O
• SMILES: c1(=O)c2ccccc2cn[nH]1
• Title of publication: Phthalazin-1(2<i>H</i>)-one
• Authors of publication: Büyükgüngör, Orhan; Odabaşoǧlu, Mustafa; Narayana, B.; Vijeshi, A. M.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3198 - o3198
• a: 4.0321 ± 0.0003 Å
• b: 12.3412 ± 0.0013 Å
• c: 13.7513 ± 0.001 Å
• α: 90°
• β: 90.534 ± 0.006°
• γ: 90°
• Cell volume: 684.25 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes