Information card for entry 2101843

Structure parameters

• Formula: C92 H102 N6 O12
• Calculated formula: C92 H102 N6 O12
• SMILES: N1CCNCC1.N1CCNCC1.N1CCNCC1.CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O.CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O.CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O.CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O
• Title of publication: Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3)
• Authors of publication: Ferguson, George
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 534 - 543
• a: 12.5049 ± 0.0011 Å
• b: 12.7046 ± 0.001 Å
• c: 14.6226 ± 0.0009 Å
• α: 113.738 ± 0.006°
• β: 100.839 ± 0.006°
• γ: 102.438 ± 0.007°
• Cell volume: 1976.1 ± 0.3 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: 0.2061
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.1311
• Weighted residual factors for significantly intense reflections: 0.1038
• Goodness-of-fit parameter for all reflections: 0.866
• Goodness-of-fit parameter for significantly intense reflections: 1.235
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No