Information card for entry 8103227

Structure parameters

• Chemical name: 5-chloro-2-hydroxybenzaldehyde
• Formula: C7 H5 Cl O2
• Calculated formula: C7 H5 Cl O2
• SMILES: Clc1ccc(O)c(C=O)c1
• Title of publication: Crystal structure of 5-chloro-2-hydroxybenzaldehyde, C7H5ClO2
• Authors of publication: Shouwen Jin; Feng Lin; Yuanqi Yu; Haidong He
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 601
• a: 3.8818 ± 0.0005 Å
• b: 5.6515 ± 0.0007 Å
• c: 15.2037 ± 0.0019 Å
• α: 90°
• β: 93.176 ± 0.001°
• γ: 90°
• Cell volume: 333.03 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No