Information card for entry 7223733

Structure parameters

• Chemical name: 1:1 cocrystal of Aripiprazole Pyrograllol Hydrate
• Formula: C29 H33 Cl2 N3 O5.26
• Calculated formula: C29 H33 Cl2 N3 O5.256
• Title of publication: Correlating the melting point alteration with the supramolecular structure in aripiprazole drug cocrystals
• Authors of publication: Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1024
• a: 14.7016 ± 0.0011 Å
• b: 9.9378 ± 0.0007 Å
• c: 20.9827 ± 0.0012 Å
• α: 90°
• β: 111.121 ± 0.004°
• γ: 90°
• Cell volume: 2859.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No