Information card for entry 7126911

Structure parameters

• Common name: Aspirin
• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• SMILES: O(C(=O)C)c1c(C(=O)O)cccc1
• Title of publication: A general method for cultivating single crystals from melt microdroplets.
• Authors of publication: Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 69
• Pages of publication: 9950 - 9953
• a: 11.2582 ± 0.0003 Å
• b: 6.5471 ± 0.0001 Å
• c: 11.26 ± 0.0003 Å
• α: 90°
• β: 95.949 ± 0.002°
• γ: 90°
• Cell volume: 825.49 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0701
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No