Information card for entry 2013021

Structure parameters

• Common name: phthalaldehyde
• Chemical name: benzene-1,2-dicarbaldehyde
• Formula: C8 H6 O2
• Calculated formula: C8 H6 O2
• SMILES: O=Cc1c(C=O)cccc1
• 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: 7.282 ± 0.002 Å
• b: 13.14 ± 0.003 Å
• c: 6.76 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 646.8 ± 0.3 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.078
• 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: No