Information card for entry 4508042

Structure parameters

• Chemical name: Olanzapinium p-aminobenzoate hemihydrate
• Formula: C24 H27 N5 O3 S
• Calculated formula: C24 H27 N5 O3 S
• SMILES: c12c(cccc1)Nc1c(C(=N2)N2CC[NH+](CC2)C)cc(C)s1.c1(ccc(cc1)N)C(=O)[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: 12.5118 ± 0.001 Å
• b: 9.6552 ± 0.0008 Å
• c: 19.3403 ± 0.0016 Å
• α: 90°
• β: 91.066 ± 0.001°
• γ: 90°
• Cell volume: 2336 ± 0.3 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: 0.0672
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No