Information card for entry 4506554

Structure parameters

• Formula: C46 H65 N9 O8 S2
• Calculated formula: C46 H65 N9 O8 S2
• SMILES: s1c2Nc3c(N=C(N4CCN(C)CC4)c2cc1C)cccc3.s1c2Nc3c(N=C(N4CCN(C)CC4)c2cc1C)cccc3.NC(=O)c1c(O)cccc1.O=C(OC(C)C)C.O.O.O.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: 14.1966 ± 0.0007 Å
• b: 12.5375 ± 0.0006 Å
• c: 27.4599 ± 0.0015 Å
• α: 90°
• β: 96.579 ± 0.003°
• γ: 90°
• Cell volume: 4855.4 ± 0.4 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: 0.1091
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No