Information card for entry 2101841

Structure parameters

• Formula: C20 H18 O3
• Calculated formula: C20 H18 O3
• SMILES: Oc1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1
• 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: 7.9781 ± 0.001 Å
• b: 18.558 ± 0.003 Å
• c: 11.1995 ± 0.0013 Å
• α: 90°
• β: 101.668 ± 0.009°
• γ: 90°
• Cell volume: 1623.9 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for all reflections: 0.968
• Goodness-of-fit parameter for significantly intense reflections: 1.136
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes