Information card for entry 2006834

Structure parameters

• Chemical name: Hexamethylenetetramine‒1,1,1-tris(4-hydroxyphenyl)ethane (1/1).
• Formula: C26 H30 N4 O3
• Calculated formula: C26 H30 N4 O3
• SMILES: Oc1ccc(cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C.N12CN3CN(C1)CN(C2)C3
• Title of publication: Pairwise-Interwoven <i>R</i>^6^~6~(48) Hexagonal Nets in the Hydrogen-Bonded Structure of Hexamethylenetetramine‒1,1,1-Tris(4-hydroxyphenyl)ethane (1/1)
• Authors of publication: Coupar, Pamela I.; Ferguson, George; Glidewell, Christopher; Meehan, Paul R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1978 - 1980
• a: 13.307 ± 0.002 Å
• b: 24.15 ± 0.003 Å
• c: 14.74 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4736.9 ± 1.1 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1996
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections: 0.1292
• Weighted residual factors for significantly intense reflections: 0.1025
• Goodness-of-fit parameter for all reflections: 0.819
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes