Information card for entry 2218899

Structure parameters

• Chemical name: terephthalaldehyde
• Formula: C8 H6 O2
• Calculated formula: C8 H6 O2
• SMILES: c1(ccc(cc1)C=O)C=O
• Title of publication: A polymorph of terephthalaldehyde
• Authors of publication: Teng, Lei; Wang, Zhiguo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1562
• a: 12.8811 ± 0.0005 Å
• b: 3.8933 ± 0.0003 Å
• c: 13.3202 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 668.01 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes