Information card for entry 7241277

Structure parameters

• Chemical name: 1:1:1 Cocrystal of Olanzapine, Hydroquinone and Ethylbenzene
• Formula: C31 H36 N4 O2 S
• Calculated formula: C31 H36 N4 O2 S
• Title of publication: Influence of crystal packing on the thermal properties of cocrystals and cocrystal solvates of olanzapine: insights from computations
• Authors of publication: Surampudi, Anuja Venkata Sai Durga; Rajendrakumar, Satyasree; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar; Surov, Artem O.; Voronin, Alexander P.; Perlovich, German L.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.2694 ± 0.0012 Å
• b: 10.3353 ± 0.0013 Å
• c: 14.9174 ± 0.0019 Å
• α: 89.159 ± 0.004°
• β: 86.632 ± 0.004°
• γ: 82.387 ± 0.004°
• Cell volume: 1414 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0957
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No