Information card for entry 2104974

Structure parameters

• Common name: 2,3-dichlorobenzaldehyde
• Formula: C7 H4 Cl2 O
• Calculated formula: C7 H4 Cl2 O
• SMILES: Clc1c(cccc1Cl)C=O
• Title of publication: Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers
• Authors of publication: Solanko, Katarzyna A.; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: 437 - 445
• a: 3.7888 ± 0.0003 Å
• b: 13.7784 ± 0.0015 Å
• c: 13.0368 ± 0.0015 Å
• α: 90°
• β: 90.979 ± 0.005°
• γ: 90°
• Cell volume: 680.47 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes