Information card for entry 2108733

Structure parameters

• Chemical name: C17 H20 N4 S, C6 H6 O
• Formula: C23 H26 N4 O S
• Calculated formula: C23 H26 N4 O S
• SMILES: Oc1ccccc1.CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C
• 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: 9.4054 ± 0.0008 Å
• b: 10.4228 ± 0.0011 Å
• c: 11.9607 ± 0.0008 Å
• α: 96.683 ± 0.004°
• β: 95.288 ± 0.003°
• γ: 104.474 ± 0.003°
• Cell volume: 1118.59 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3896
• Residual factor for significantly intense reflections: 0.314
• Weighted residual factors for significantly intense reflections: 0.5996
• Weighted residual factors for all reflections included in the refinement: 0.6255
• Goodness-of-fit parameter for all reflections included in the refinement: 3.016
• Diffraction radiation wavelength: 0.0335 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes