Information card for entry 4502055

Structure parameters

• Common name: 1:1 Co-crystal of 3HBA + BPEA
• Chemical name: 1:1 Co-crystal of 3-hydroxybenzoic acid and 1,2-bis(4-pyridyl)ethane
• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: c1(cc(ccc1)O)C(=O)O.c1cnccc1CCc1ccncc1
• 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: 8.0439 ± 0.0002 Å
• b: 9.0985 ± 0.0002 Å
• c: 11.3073 ± 0.0003 Å
• α: 97.185 ± 0.0029°
• β: 91.5281 ± 0.0027°
• γ: 91.1061 ± 0.0027°
• Cell volume: 820.55 ± 0.04 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 3.974
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.698609 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No