Information card for entry 2220008

Structure parameters

• Common name: Tris(4-acetamidophenoxymethyl)methanol 0.7-hydrate
• Chemical name: N,N',N''-{[hydroxymethylidynetris(methyleneoxy)]tri-p-phenylene}triacetamide 0.7-hydrate
• Formula: C28 H32.4 N3 O7.7
• Calculated formula: C28 H32.4 N3 O7.7
• SMILES: CC(=O)Nc1ccc(cc1)OCC(COc1ccc(cc1)NC(=O)C)(COc1ccc(cc1)NC(=O)C)O.O
• Title of publication: Tris(4-acetamidophenoxymethyl)methanol 0.7-hydrate
• Authors of publication: Parrish, Damon A.; Juromski, Katie; Marteel-Parrish, Anne; Damavarapu, Reddy; Zang, Maoxi; Paritosh, Dave
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2201
• a: 9.49 ± 0.0009 Å
• b: 29.992 ± 0.003 Å
• c: 9.3879 ± 0.0009 Å
• α: 90°
• β: 90.257 ± 0.002°
• γ: 90°
• Cell volume: 2672 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes