Information card for entry 7223731

Structure parameters

• Chemical name: 1:1 cocrystal of Aripiprazole Catechol Hydrate
• Formula: C29 H33 Cl2 N3 O4.29
• Calculated formula: C29 H33 Cl2 N3 O4.293
• 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: 14.7513 ± 0.0016 Å
• b: 9.9206 ± 0.0011 Å
• c: 20.9131 ± 0.0017 Å
• α: 90°
• β: 111.104 ± 0.006°
• γ: 90°
• Cell volume: 2855.2 ± 0.5 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: 0.0781
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No