Information card for entry 7050898

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: Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentials
• Authors of publication: Chick Wilson
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• a: 11.273 ± 0.003 Å
• b: 6.555 ± 0.001 Å
• c: 11.271 ± 0.003 Å
• α: 90°
• β: 95.82 ± 0.02°
• γ: 90°
• Cell volume: 828.6 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No