Information card for entry 2012456

Structure parameters

• Chemical name: 1,2-Bis(4'-pyridyl)ethane‒1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
• Formula: C52 H48 N2 O6
• Calculated formula: C52 H48 N2 O6
• SMILES: n1ccc(cc1)CCc1ccncc1.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 1,2-bis(4-pyridyl)ethane and 1,2-bis(4-pyridyl)ethene: continuously interwoven structures in three dimensions
• 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: 1
• Pages of publication: o1 - o5
• a: 10.2076 ± 0.0002 Å
• b: 10.6559 ± 0.0002 Å
• c: 10.9341 ± 0.0002 Å
• α: 100.992 ± 0.0016°
• β: 109.453 ± 0.0014°
• γ: 101.67 ± 0.0011°
• Cell volume: 1054.49 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0564
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes