Information card for entry 8105259

Structure parameters

• Formula: C9 H7 F N2 O3
• Calculated formula: C9 H7 F N2 O3
• SMILES: c1(ccc(cc1)c1nnc(C(O)O)o1)F
• Title of publication: The crystal structure of 2-p-fluorophenyl-5-dihydroxymethyl-1,3,4-oxadiazole, C9H7FN2O3
• Authors of publication: Zhao, Yong-Li; Ma, Lan-Lan; Liu, Xue-Di; Sui, Yi; Chai, Hui-Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 693 - 694
• a: 14.467 ± 0.003 Å
• b: 7.4629 ± 0.0014 Å
• c: 8.9512 ± 0.0018 Å
• α: 90°
• β: 104.759 ± 0.004°
• γ: 90°
• Cell volume: 934.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No