Information card for entry 4508040

Structure parameters

• Chemical name: Olanzapinium hydrogenmalonate
• Formula: C20 H24 N4 O4 S
• Calculated formula: C20 H24 N4 O4 S
• SMILES: s1c2Nc3c(N=C(N4CC[NH+](CC4)C)c2cc1C)cccc3.O=C([O-])CC(=O)O
• Title of publication: Olanzapinium Salts, Isostructural Solvates, and Their Physicochemical Properties
• Authors of publication: Thakuria, Ranjit; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3672
• a: 9.1759 ± 0.0009 Å
• b: 9.1769 ± 0.0009 Å
• c: 13.6079 ± 0.0014 Å
• α: 92.146 ± 0.002°
• β: 94.031 ± 0.002°
• γ: 115.264 ± 0.001°
• Cell volume: 1030.81 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No