Information card for entry 7201368

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: 8.633585 Å
• b: 7.549034 Å
• c: 22.745934 Å
• α: 90°
• β: 88.8873°
• γ: 90°
• Cell volume: 1482.19 ų
• 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
• Method of determination: theoretical
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No