Information card for entry 1515582

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: 12.3578 ± 0.0007 Å
• b: 6.5315 ± 0.0008 Å
• c: 11.4964 ± 0.0007 Å
• α: 90°
• β: 112.436 ± 0.003°
• γ: 90°
• Cell volume: 857.69 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No