Information card for entry 1516480

Structure parameters

• Common name: Aspirin
• Chemical name: 2-(acetoyloxy)benzoic acid
• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• SMILES: c1(c(cccc1)OC(=O)C)C(=O)O
• Title of publication: In situ neutron diffraction studies of single crystals and powders during microwave irradiation
• Authors of publication: Harrison, Andrew; Ibberson, Richard; Robb, Graeme; Whittaker, Gavin; Wilson, Chick; Youngson, Douglas
• Journal of publication: Faraday Discussions
• Year of publication: 2003
• Journal volume: 122
• Pages of publication: 363 - 379
• a: 11.233 ± 0.003 Å
• b: 6.544 ± 0.001 Å
• c: 11.231 ± 0.003 Å
• α: 90°
• β: 95.89 ± 0.02°
• γ: 90°
• Cell volume: 821.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.1302
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.309
• Weighted residual factors for all reflections included in the refinement: 0.309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.764
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No