Information card for entry 4506553

Structure parameters

• Formula: C45 H64 N10 O7 S2
• Calculated formula: C45 H64 N10 O7 S2
• SMILES: s1c(cc2c1Nc1c(N=C2N2CCN(CC2)C)cccc1)C.s1c(cc2c1Nc1c(N=C2N2CCN(CC2)C)cccc1)C.O(C(=O)C)C(C)C.O.O.O.C(=O)(c1cccnc1)N.O
• Title of publication: Crystal Engineering of Isostructural Quaternary Multicomponent Crystal Forms of Olanzapine
• Authors of publication: Clarke, Heather D.; Hickey, Magali B.; Moulton, Brian; Perman, Jason A.; Peterson, Matthew L.; Wojtas, Łukasz; Almarsson, Örn; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4194
• a: 14.0961 ± 0.0012 Å
• b: 12.5984 ± 0.001 Å
• c: 27.219 ± 0.002 Å
• α: 90°
• β: 97.396 ± 0.002°
• γ: 90°
• Cell volume: 4793.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No