Information card for entry 2204471

Structure parameters

• Chemical name: 2-Fluoro-4-hydroxybenzonitrile
• Formula: C7 H4 F N O
• Calculated formula: C7 H4 F N O
• SMILES: c1(c(cc(cc1)O)F)C#N
• Title of publication: 2-Fluoro-4-hydroxybenzonitrile
• Authors of publication: Song, Xiu-Yan; Dong, Xiao-Hong; Zhang, Shu-Sheng; Li, Xue-Mei; Wen, Yong-Hong; Zhong, Hui-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1919 - o1920
• a: 3.8051 ± 0.0017 Å
• b: 11.852 ± 0.005 Å
• c: 13.903 ± 0.006 Å
• α: 90°
• β: 95.035 ± 0.007°
• γ: 90°
• Cell volume: 624.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes