Information card for entry 4511029

Structure parameters

• Formula: C33 H24 N2 O6
• Calculated formula: C33 H24 N2 O6
• SMILES: O=C(O)c1c(O)c(c2ccccc2c1)Cc1c(O)c(cc2ccccc12)C(=O)O.n1ccc(cc1)c1ccncc1
• 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: 16.602 ± 0.004 Å
• b: 8.503 ± 0.002 Å
• c: 18.58 ± 0.005 Å
• α: 90°
• β: 101.21 ± 0.004°
• γ: 90°
• Cell volume: 2572.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No