Information card for entry 7210042

Structure parameters

• Common name: Aripiprazole-2,5-dihydroxybenzoate hemihydrate
• Chemical name: Aripiprazole-2,5-dihydroxybenzoate hemihydrate
• Formula: C30 H34 Cl2 N3 O6.5
• Calculated formula: C30 H34 Cl2 N3 O6.5
• SMILES: C1(=O)CCc2c(cc(cc2)OCCCC[NH+]2CCN(CC2)c2c(c(ccc2)Cl)Cl)N1.C(=O)(c1cc(ccc1O)O)[O-].O
• Title of publication: Adaptability of aripiprazole towards forming isostructural hydrogen bonding networks in multi-component salts: a rare case of strong O–H⋯O− ↔ weak C–H⋯O mimicry
• Authors of publication: Nanubolu, Jagadeesh Babu; Sridhar, Balasubramanian; Ravikumar, Krishnan; Cherukuvada, Suryanarayan
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 4321
• a: 30.4165 ± 0.0019 Å
• b: 9.7801 ± 0.0006 Å
• c: 20.5636 ± 0.0013 Å
• α: 90°
• β: 105.319 ± 0.001°
• γ: 90°
• Cell volume: 5899.8 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No