Information card for entry 7053246

Structure parameters

• Common name: 5,11,17,23-tetra-(tert-butyl)calix(4)arene 25,26- (dihydroxy)(27,28-(2,6-di-tert-butyl-4-methyl- phenyl))monophosphite,monohydrate
• Chemical name: 5,11,17,23-tetra-(tert-butyl)calix[4]arene 25,26-(dihydroxy){27,28-(2,6-di-tert-butyl- 4-methyl-phenyl)}monophosphite,monohydrate
• Formula: C59 H79 O6 P
• Calculated formula: C59 H76 O5.94 P
• Title of publication: NMR and X-ray crystallographic studies of unsymmetrical 25,26;27,28-dibridged para-tert-butyl calix[4]arene bisphosphites with a large “through-space” P‒P coupling
• Authors of publication: Maji, Pathik; Krishnamurthy, Setharampattu S.; Nethaji, Munirathinam
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1478
• a: 14.929 ± 0.003 Å
• b: 21.378 ± 0.003 Å
• c: 18.173 ± 0.002 Å
• α: 90°
• β: 108.889 ± 0.011°
• γ: 90°
• Cell volume: 5487.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.3228
• Weighted residual factors for all reflections included in the refinement: 0.3451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No