Information card for entry 2108734

Structure parameters

• Formula: C23 H26 N4 O S
• Calculated formula: C23 H26 N4 O S
• Title of publication: A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction
• Authors of publication: Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 9.4051 ± 0.0009 Å
• b: 10.4236 ± 0.0011 Å
• c: 11.9619 ± 0.0008 Å
• α: 96.686 ± 0.004°
• β: 95.2878 ± 0.0027°
• γ: 104.474 ± 0.003°
• Cell volume: 1118.74 ± 0.18 ų
• Ambient diffraction temperature: 300 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Weighted residual factors for significantly intense reflections: 0.03019
• RFsqd: 0.03512
• Goodness-of-fit parameter for all reflections: 2.931
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: Kα~1,2~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No