Information card for entry 2229770

Structure parameters

• Chemical name: 2-Phenyl-1,3-selenazole-4-carboxylic acid
• Formula: C10 H7 N O2 Se
• Calculated formula: C10 H7 N O2 Se
• SMILES: [se]1c(nc(c1)C(=O)O)c1ccccc1
• Title of publication: 2-Phenyl-1,3-selenazole-4-carboxylic acid
• Authors of publication: Shen, Jin-Bei; Lv, Xin; Chen, Ji-Fei; Zhou, Yu-Feng; Zhao, Guo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o803
• a: 8.0817 ± 0.0003 Å
• b: 11.5661 ± 0.0004 Å
• c: 11.6295 ± 0.0004 Å
• α: 90°
• β: 117.168 ± 0.002°
• γ: 90°
• Cell volume: 967.12 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0294
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes