Information card for entry 7200087

Structure parameters

• Formula: ?
• Calculated formula: C16 H28 N4 O12
• Title of publication: Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
• Authors of publication: Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2391 - 2399
• a: 7.310736 Å
• b: 9.547768 Å
• c: 8.51506 Å
• α: 90°
• β: 61.4849°
• γ: 90°
• Cell volume: 522.26 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