Information card for entry 4100978

Structure parameters

• Common name: Form-II of Aspirin
• Formula: C9 H8 N0 O4
• Calculated formula: C9 H8 O4
• SMILES: OC(=O)c1c(OC(=O)C)cccc1
• Authors of publication: Peddy Vishweshwar; Jennifer A. McMahon; Mark Oliveira; Matthew L. Peterson; Michael J. Zaworotko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 12.095 ± 0.007 Å
• b: 6.491 ± 0.004 Å
• c: 11.323 ± 0.006 Å
• α: 90°
• β: 111.509 ± 0.009°
• γ: 90°
• Cell volume: 827.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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