Information card for entry 4310926

Structure parameters

• Formula: C66 H86 N2 O5 P2
• Calculated formula: C66 H86 N2 O5 P2
• SMILES: P1(Oc2c3cc(cc2Cc2c(O1)c(cc(c2)C(C)(C)C)Cc1c2OP(Oc4c(cc(cc4Cc4c(O)c(cc(c4)C(C)(C)C)C3)C(C)(C)C)Cc2cc(c1)C(C)(C)C)N(C)C)C(C)(C)C)N(C)C.c1(ccccc1)C
• Title of publication: Phosphorus-Based p-tert-Butylcalix[5]arene Ligands
• Authors of publication: Paul Sood; Mohan Koutha; Maomian Fan; Yaroslav Klichko; Hongming Zhang; Michael Lattman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2975 - 2980
• a: 13.886 ± 0.004 Å
• b: 24.733 ± 0.006 Å
• c: 18.573 ± 0.004 Å
• α: 90°
• β: 104.74 ± 0.02°
• γ: 90°
• Cell volume: 6169 ± 3 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• 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: 0.144
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No