Information card for entry 7201370

Structure parameters

• Formula: ?
• Calculated formula: C64 H72 N8 O16
• Title of publication: Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
• Authors of publication: Neumann, Marcus Aurelius; Perrin, Marc-Antoine
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2475
• a: 11.688851 Å
• b: 8.699009 Å
• c: 14.528652 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.29 ų
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Method of determination: theoretical
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No