Information card for entry 8106231

Structure parameters

• Formula: C8 H6 N2 O
• Calculated formula: C8 H6 N2 O
• Title of publication: The crystal structure of phthalazin-1(2H)-one, C8H6N2O1
• Authors of publication: Yun-Chen, Zhang; Hong-Mei, Guo; Peng-Fei, Li; Qing-Yun, Liu; Xi-Shi, Tai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 605 - 606
• a: 8.6277 ± 0.0017 Å
• b: 13.134 ± 0.003 Å
• c: 13.062 ± 0.005 Å
• α: 90°
• β: 110.54 ± 0.03°
• γ: 90°
• Cell volume: 1386 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.066
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No