Information card for entry 2015340

Structure parameters

• Chemical name: 3-hydroxy-2-naphthoic‒4,4'-bipyridine (2/1)
• Formula: C32 H24 N2 O6
• Calculated formula: C32 H24 N2 O6
• SMILES: n1ccc(cc1)c1ccncc1.OC(=O)c1cc2ccccc2cc1O.OC(=O)c1cc2ccccc2cc1O
• Title of publication: The cocrystal of 3-hydroxy-2-naphthoic acid and 4,4'-bipyridine
• Authors of publication: Lou, Ben-Yong; Huang, Xiao-Dong; Lin, Xiang-Chao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o310 - o311
• a: 8.999 ± 0.005 Å
• b: 11.735 ± 0.007 Å
• c: 12.393 ± 0.007 Å
• α: 90°
• β: 98.799 ± 0.012°
• γ: 90°
• Cell volume: 1293.3 ± 1.3 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: 0.0912
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes