Information card for entry 2101995

Structure parameters

• Chemical name: Tris(2-aminoethyl)amine-4,4'-biphenol-methanol (1/3/1)
• Formula: C86 H104 N8 O14
• Calculated formula: C86 H104 N8 O14
• SMILES: N(CCN)(CCN)CC[NH3+].N(CCN)(CCN)CC[NH3+].Oc1ccc(cc1)c1ccc(O)cc1.[O-]c1ccc(cc1)c1ccc([O-])cc1.Oc1ccc(cc1)c1ccc(O)cc1.Oc1ccc(cc1)c1ccc(O)cc1.Oc1ccc(cc1)c1ccc(O)cc1.Oc1ccc(cc1)c1ccc(O)cc1.OC.OC
• Title of publication: Supramolecular chemistry of amine–phenol adducts; novel three-dimensional framework structures in adducts of bis(2-aminoethyl)amine with 4,4'-sulfonyldiphenol, 1,1,1-tris(4-hydroxyphenyl)ethane and 3,5-dihydroxybenzoic acid, and in the methanol-solvated adduct of tris(2-aminoethyl)amine with 4,4'-biphenol
• Authors of publication: Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Campana, Charles F.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 68 - 84
• a: 10.0041 ± 0.0002 Å
• b: 41.5502 ± 0.0007 Å
• c: 10.2715 ± 0.0001 Å
• α: 90°
• β: 112.746 ± 0.001°
• γ: 90°
• Cell volume: 3937.52 ± 0.11 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes