Information card for entry 2012654

Structure parameters

• Chemical name: 2,2'-Bipyridyl‒1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
• Formula: C50 H44 N2 O6
• Calculated formula: C50 H44 N2 O6
• SMILES: c1ccc(nc1)c1ccccn1.Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)C.Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)C
• Title of publication: Adducts of 1,1,1-tris(4-hydroxyphenyl)ethane with diamines: three-dimensional hydrogen-bonded frameworks formed with 1,6-diaminohexane and 2,2'-bipyridyl
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o204 - o208
• a: 12.1021 ± 0.0004 Å
• b: 10.771 ± 0.0004 Å
• c: 15.2142 ± 0.0006 Å
• α: 90°
• β: 90.28 ± 0.0017°
• γ: 90°
• Cell volume: 1983.17 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes