Information card for entry 2235411

Structure parameters

• Chemical name: 4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-[1,3-diazinane-1,3- diylbis(methylene)]diphenol 0.25-hydrate
• Formula: C136 H218 N8 O9
• Calculated formula: C34 H54.5 N2 O2.25
• SMILES: Oc1c(CN2CCCN(C2)Cc2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C.O
• Title of publication: 4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-[1,3-diazinane-1,3-diylbis(methylene)]diphenol 0.25-hydrate
• Authors of publication: Zhang, Manman; Li, Li; Yuan, Fugen; Qian, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2123
• a: 8.7292 ± 0.0008 Å
• b: 37.428 ± 0.003 Å
• c: 10.1806 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3326.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes