Information card for entry 2006694

Structure parameters

• Chemical name: 1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane– hexamethylenetetramine (1/1).
• Formula: C43 H64 N4 O3
• Calculated formula: C43 H64 N4 O3
• SMILES: N12CN3CN(C2)CN(C1)C3.C(CC(C)c1cc(c(cc1C)O)C(C)(C)C)(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C
• Title of publication: Steric Inhibition of Molecular Weaving: Non-Woven Nets of <i>R</i>^6^~6~(40) and <i>R</i>^6^~6~(60) Rings in 1,1,3-Tris(2-methyl-4-hydroxy-5-<i>tert</i>-butylphenyl)butane–Hexamethylenetetramine (1/1)
• Authors of publication: Meehan, Paul R.; Gregson, Richard M.; Glidewell, Christopher; Ferguson, George
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1637 - 1640
• a: 10.1144 ± 0.0009 Å
• b: 13.4212 ± 0.0011 Å
• c: 30.576 ± 0.003 Å
• α: 90°
• β: 98.919 ± 0.009°
• γ: 90°
• Cell volume: 4100.4 ± 0.6 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.2502
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections: 0.815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No