Information card for entry 4511028

Structure parameters

• Formula: C27 H32 N2 O9
• Calculated formula: C27 H32 N2 O9
• SMILES: [O-]C(=O)c1c(O)c(c2ccccc2c1)Cc1c(O)c(C(=O)[O-])cc2ccccc12.[NH2+]1CC[NH2+]CC1.O.O.O
• Title of publication: Multi-Component Hydrogen-Bonding Assembly of a Pharmaceutical Agent Pamoic Acid with Piperazine or 4,4′-Bipyridyl: A Channel Hydrated Salt with Multiple-Helical Motifs vs a Bimolecular Cocrystal
• Authors of publication: Du, Miao; Zhang, Zhi-Hui; Guo, Wei; Fu, Xiao-Juan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1655
• a: 9.2355 ± 0.0011 Å
• b: 22.702 ± 0.003 Å
• c: 24.698 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5178.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No