Information card for entry 2104857

Structure parameters

• Common name: aspirin
• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• SMILES: c1(c(cccc1)OC(=O)C)C(=O)O
• Title of publication: Diffuse scattering study of aspirin forms (I) and (II)
• Authors of publication: Chan, E. J.; Welberry, T. R.; Heerdegen, A. P.; Goossens, D. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 696 - 707
• a: 12.2696 ± 0.0005 Å
• b: 6.5575 ± 0.0003 Å
• c: 11.496 ± 0.0004 Å
• α: 90°
• β: 68.163 ± 0.002°
• γ: 90°
• Cell volume: 858.58 ± 0.06 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No