Information card for entry 7200049

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: 17.534026 Å
• b: 5.158395 Å
• c: 5.652478 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 511.252 ų
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Method of determination: theoretical
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No