Information card for entry 2105529

Structure parameters

• Chemical name: 1,1,1-Tris(4-hydroxyphenyl)ethane‒1,2-diaminoethane (2/1).
• Formula: C42 H44 N2 O6
• Calculated formula: C42 H44 N2 O6
• SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O.CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O.NCCN
• Title of publication: Crystal Engineering Using Tris-phenols. Cross-Linked, Pairwise-Interwoven Two-Dimensional Nets in the 2:1 Adduct of 1,1,1-Tris(4-hydroxyphenyl)ethane with 1,2-Diaminoethane
• Authors of publication: Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 330 - 338
• a: 10.943 ± 0.0012 Å
• b: 11.1075 ± 0.0012 Å
• c: 15.249 ± 0.002 Å
• α: 98.672 ± 0.015°
• β: 96.312 ± 0.01°
• γ: 98.377 ± 0.013°
• Cell volume: 1796.2 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.1037
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No