Information card for entry 2012653

Structure parameters

• Chemical name: 1,6-Diaminohexane‒1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
• Formula: C46 H52 N2 O6
• Calculated formula: C46 H52 N2 O6
• SMILES: [NH3+]CCCCCC[NH3+].[O-]c1ccc(cc1)C(C)(c1ccc(O)cc1)c1ccc(O)cc1.C(C)(c1ccc([O-])cc1)(c1ccc(O)cc1)c1ccc(O)cc1
• 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: 6.4715 ± 0.0001 Å
• b: 12.2447 ± 0.0003 Å
• c: 13.0098 ± 0.0004 Å
• α: 77.2052 ± 0.001°
• β: 76.6823 ± 0.001°
• γ: 84.3491 ± 0.0016°
• Cell volume: 977.06 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes