Information card for entry 2008970

Structure parameters

• Chemical name: 3,5-Dihydroxybenzoic acid‒4,4'-bipyridine (2/3)
• Formula: C44 H36 N6 O8
• Calculated formula: C44 H36 N6 O8
• SMILES: O=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)cc(O)c1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1
• Title of publication: Linking of <i>C</i>^4^~4~(32)[<i>R</i>^4^~4~(30)] chains of rings in the hydrogen-bonded adduct 3,5-dihydroxybenzoic acid‒4,4'-bipyridine (2/3) by means of π···π stacking interactions
• Authors of publication: Wheatley, Paul S.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1489 - 1492
• a: 9.6826 ± 0.0011 Å
• b: 14.378 ± 0.003 Å
• c: 14.797 ± 0.003 Å
• α: 63.17 ± 0.06°
• β: 83.25 ± 0.11°
• γ: 80.17 ± 0.1°
• Cell volume: 1809.3 ± 1.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.138
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes