Information card for entry 2004548

Structure parameters

• Formula: C33 H45 N5 O3
• Calculated formula: C33 H45 N5 O3
• SMILES: C1N2CN3CN1CN(C2)C3.Cc1cc(CN(Cc2cc(C)c(c(c2)C)O)Cc2cc(C)c(c(c2)C)O)cc(c1O)C
• Title of publication: 1:1 Adduct of Tris(4-hydroxy-3,5-dimethylbenzyl)amine and Hexamethylenetetramine
• Authors of publication: de Bruyn, P. J.; Gable, R. W.; Potter, A. C.; Solomon, D. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 466 - 468
• a: 14.109 ± 0.001 Å
• b: 14.109 ± 0.001 Å
• c: 26.697 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4602.4 ± 1 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.0916
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No