Information card for entry 7053248

Structure parameters

• Common name: 5,11,17,23-tetra-(tert-butyl)calix(4)arene (25,26-(2,6-di- tert-butyl-4-methyl-phenyl) 27,28-(2,4-di-tert-butyl-phenyl))diphosphite
• Chemical name: 5,11,17,23-tetra-(tert-butyl)calix[4]arene {25,26-(2,6-di-tert-butyl-4-methyl-phenyl) 27,28-(2,4-di-tert-butyl-phenyl)}diphosphite
• Formula: C73 H96 O6 P2
• Calculated formula: C73 H96 O6 P2
• SMILES: P1(Oc2c3Cc4cc(cc(Cc5cc(cc6Cc7cc(cc(Cc2cc(c3)C(C)(C)C)c7OP(Oc56)Oc2c(cc(cc2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c4O1)C(C)(C)C)Oc1c(cc(cc1C(C)(C)C)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: 13.6778 ± 0.0015 Å
• b: 16.7394 ± 0.0018 Å
• c: 19.432 ± 0.002 Å
• α: 71.8 ± 0.002°
• β: 78.874 ± 0.002°
• γ: 77.135 ± 0.002°
• Cell volume: 4083.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2291
• Residual factor for significantly intense reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.3161
• Weighted residual factors for all reflections included in the refinement: 0.3908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No