Information card for entry 4502052

Structure parameters

• Common name: 1:2 Co-crystal of 3HBA + 4PP
• Chemical name: 1:2 Co-crystal of 3-hydroxybenzoic acid and 4-phenylpyridine
• Formula: C29 H24 N2 O3
• Calculated formula: C29 H24 N2 O3
• SMILES: c1(cc(ccc1)O)C(=O)O.c1(ccccc1)c1ccncc1.c1(ccccc1)c1ccncc1
• Title of publication: A Comparison of Cocrystal Structure Solutions from Powder and Single Crystal Techniques
• Authors of publication: Lapidus, Saul H.; Stephens, Peter W.; Arora, Kapildev K.; Shattock, Tanise R.; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4630
• a: 9.3537 ± 0.0003 Å
• b: 21.1172 ± 0.0006 Å
• c: 11.9072 ± 0.0004 Å
• α: 90°
• β: 92.808 ± 0.003°
• γ: 90°
• Cell volume: 2349.13 ± 0.13 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections: 1.196
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.69992 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No