Information card for entry 3000441

Structure parameters

• Formula: C12 H10 N2 O S
• Calculated formula: C12 H10 N2 O S
• Title of publication: Structure Elucidation of Olanzapine Molecular Salts by Combining Mechanochemistry and Micro-Electron Diffraction
• Authors of publication: Gogoi, Diptajyoti; Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Hojo, Hironobu; Kurisu, Genji; Thakuria, Ranjit
• Journal of publication: Crystal Growth & Design
• Year of publication: 2023
• Journal volume: 23
• Pages of publication: 5821 - 5826
• a: 10.815 Å
• b: 12.611 Å
• c: 16.549 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2257.08 ų
• Cell temperature: 79 K
• Ambient diffraction temperature: 79 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.3347
• Weighted residual factors for all reflections included in the refinement: 0.3488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: electrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No