Information card for entry 4507615

Structure parameters

• Common name: olanzapine dichloromethane
• Formula: C35 H42 Cl2 N8 S2
• Calculated formula: C35 H42 Cl2 N8 S2
• SMILES: C(Cl)Cl.s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3
• Title of publication: Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
• Authors of publication: Bhardwaj, Rajni M.; Price, Louise S.; Price, Sarah L.; Reutzel-Edens, Susan M.; Miller, Gary J.; Oswald, Iain D. H.; Johnston, Blair F.; Florence, Alastair J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1602
• a: 9.6671 ± 0.0015 Å
• b: 11.507 ± 0.0017 Å
• c: 16.697 ± 0.002 Å
• α: 103.991 ± 0.006°
• β: 96.989 ± 0.006°
• γ: 99.825 ± 0.006°
• Cell volume: 1749.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No