Information card for entry 4508046

Structure parameters

• Chemical name: Olanzapine nitromethane monohydrate
• Formula: C17 H20 N4 O S
• Calculated formula: C17 H20 N4 O S
• SMILES: s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3.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: 24.85 ± 0.004 Å
• b: 12.4355 ± 0.0017 Å
• c: 15.128 ± 0.002 Å
• α: 90°
• β: 125.521 ± 0.002°
• γ: 90°
• Cell volume: 3804.9 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No