Information card for entry 3000442

Structure parameters

• Formula: C13 H26 N2 O9
• Calculated formula: C13 H26 N2 O9
• SMILES: O=C(CCC(=O)O)[O-].OC(=O)CCC(=O)[O-].[NH+]1(CC[NH2+]CC1)C.O
• 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: 6.605 Å
• b: 8.935 Å
• c: 15.061 Å
• α: 104.04°
• β: 97.6°
• γ: 97.5°
• Cell volume: 842.398 ų
• Cell temperature: 79 K
• Ambient diffraction temperature: 79 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2214
• Residual factor for significantly intense reflections: 0.1475
• Weighted residual factors for significantly intense reflections: 0.4024
• Weighted residual factors for all reflections included in the refinement: 0.42
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: electrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No