Information card for entry 2005459

Structure parameters

• Chemical name: 1,3,5-Trihydroxybenzene‒4,4'-Bipyridyl (2/3)
• Formula: C42 H36 N6 O6
• Calculated formula: C42 H36 N6 O6
• SMILES: Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1(ccncc1)c1ccncc1.c1(ccncc1)c1ccncc1.c1(ccncc1)c1ccncc1
• Title of publication: Hydrogen-Bonded Chains in 4,4'-Dihydroxybenzophenone‒4,4'-Bipyridyl (1/1) and Chains of Rings in 1,3,5-Trihydroxybenzene‒4,4'-Bipyridyl (2/3)
• Authors of publication: Coupar, P. I.; Ferguson, G.; Glidewell, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2524 - 2528
• a: 16.716 ± 0.005 Å
• b: 13.765 ± 0.005 Å
• c: 17.782 ± 0.003 Å
• α: 90°
• β: 117.18 ± 0.02°
• γ: 90°
• Cell volume: 3639.8 ± 1.9 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2379
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections: 0.1875
• Weighted residual factors for significantly intense reflections: 0.1428
• Goodness-of-fit parameter for all reflections: 0.905
• Goodness-of-fit parameter for significantly intense reflections: 1.486
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No