Information card for entry 7114993

Structure parameters

• Formula: C96 H78 N12 O12 W
• Calculated formula: C48 H39 N6 O6 W0.5
• SMILES: c1(ccc(cc1)O)O[W](Oc1ccc(O)cc1)(Oc1ccc(cc1)O)(Oc1ccc(cc1)O)(Oc1ccc(O)cc1)Oc1ccc(O)cc1.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1
• Title of publication: Hydrogen bonds between polyphenol (p-HOC6H4O)6W and bipyridines: (4,4′-bipy·HOC6H4O)6W and 3-D networks [{4,4′-(NC5H4)2(CH2CH2)}n{(HOC6H4O)6W}]∞(n = 2, 3)
• Authors of publication: Vaid, Thomas P.; Sydora, Orson L.; Douthwaite, Richard E.; Wolczanski, Peter T.; Lobkovsky, Emil B.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 14
• Pages of publication: 1300
• a: 27.1402 ± 0.0001 Å
• b: 27.1402 ± 0.0001 Å
• c: 9.7013 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6188.52 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.0772
• Goodness-of-fit parameter for all reflections: 0.577
• Goodness-of-fit parameter for significantly intense reflections: 0.571
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No