Information card for entry 1515581

Structure parameters

• Common name: Aspirin form II
• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• SMILES: OC(=O)c1c(OC(=O)C)cccc1
• Title of publication: Interaction anisotropy and shear instability of aspirin polymorphs established by nanoindentation
• Authors of publication: Varughese, Sunil; Kiran, M. S. R. N.; Solanko, Katarzyna A.; Bond, Andrew D.; Ramamurty, U.; Desiraju, Gautam R.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2236
• a: 12.1016 ± 0.0004 Å
• b: 6.4721 ± 0.0002 Å
• c: 11.3344 ± 0.0004 Å
• α: 90°
• β: 111.593 ± 0.001°
• γ: 90°
• Cell volume: 825.44 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No