Information card for entry 2104977

Structure parameters

• Common name: 3,5-dichlorobenzaldehyde
• Formula: C7 H4 Cl2 O
• Calculated formula: C7 H4 Cl2 O
• SMILES: O=Cc1cc(Cl)cc(Cl)c1
• 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: 3.7785 ± 0.0005 Å
• b: 31.353 ± 0.005 Å
• c: 12.058 ± 0.002 Å
• α: 90°
• β: 91.546 ± 0.006°
• γ: 90°
• Cell volume: 1428 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes