Information card for entry 8102080

Structure parameters

• Formula: C7 H4 Cl2 O
• Calculated formula: C7 H4 Cl2 O
• SMILES: Clc1c(c(Cl)ccc1)C=O
• Title of publication: Crystal structure of 2,6-dichlorobenzaldehyde, C~7~H~4~Cl~2~O
• Authors of publication: Gawlicka-Chruszcz, A.; Zheng, H.; Hyacinth, M.; Cymborowski, M.; Sabat, M.; Minor, W.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 545 - 546
• a: 3.837 ± 0.001 Å
• b: 13.633 ± 0.004 Å
• c: 13.117 ± 0.001 Å
• α: 90°
• β: 91.23 ± 0.007°
• γ: 90°
• Cell volume: 686 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Method of determination: single crystal
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No