Information card for entry 2013022

Structure parameters

• Common name: isophthalaldehyde
• Chemical name: benzene-1,3-dicarboxaldehyde, polymorph A
• Formula: C8 H6 O2
• Calculated formula: C8 H6 O2
• SMILES: O=Cc1cc(ccc1)C=O
• Title of publication: <i>o</i>- and <i>m</i>-Benzenedicarbaldehyde
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o637 - o639
• a: 3.776 ± 0.001 Å
• b: 11.171 ± 0.003 Å
• c: 15.229 ± 0.004 Å
• α: 90°
• β: 94.98 ± 0.01°
• γ: 90°
• Cell volume: 640 ± 0.3 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 3
• 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: 0.054
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes