Information card for entry 7210041

Structure parameters

• Common name: Aripiprazole-2,4-dihydoxybenzoate
• Chemical name: Aripiprazole-2,4-dihydoxybenzoate
• Formula: C30 H33 Cl2 N3 O6
• Calculated formula: C30 H33 Cl2 N3 O6
• 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: 15.1552 ± 0.0008 Å
• b: 9.5732 ± 0.0005 Å
• c: 21.5283 ± 0.0011 Å
• α: 90°
• β: 103.887 ± 0.001°
• γ: 90°
• Cell volume: 3032.1 ± 0.3 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: 0.0581
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No