Information card for entry 7053247

Structure parameters

• Common name: 5,11,17,23-tetra-(tert-butyl)calix(4)arene 25,26- (dihydroxy)(27,28-(2,6-di-isopropyl-phenyl)) monophosphite
• Chemical name: 5,11,17,23-tetra-(tert-butyl)calix[4]arene 25,26-(dihydroxy){27,28-(2,6-di-isopropyl-phenyl)} monophosphite
• Formula: C56 H71 O5 P
• Calculated formula: C56 H71 O5 P
• SMILES: P1(Oc2c3cc(cc2Cc2cc(cc(c2O1)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1cc(cc(c1O)C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)C)C(C)C
• 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: 10.28 ± 0.005 Å
• b: 27.784 ± 0.005 Å
• c: 17.984 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.06 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5136 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2505
• Residual factor for significantly intense reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.2604
• Weighted residual factors for all reflections included in the refinement: 0.3289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No