Information card for entry 7241276

Structure parameters

• Chemical name: 1:1:1:2 Cocrystal of Olanzapine, Hydroquinone, pXylene and Water
• Formula: C24 H32 N4 O3 S
• Calculated formula: C24 H32 N4 O3 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: 28.1714 ± 0.0017 Å
• b: 12.6444 ± 0.0007 Å
• c: 14.0673 ± 0.0008 Å
• α: 90°
• β: 104.397 ± 0.0019°
• γ: 90°
• Cell volume: 4853.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No