Information card for entry 7027813

Structure parameters

• Formula: C60 H90 N2 O8 P4
• Calculated formula: C60 H90 N2 O8 P4
• SMILES: P(=O)(COc1c2cc(cc1Cc1c(OCP(=O)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OCP(=O)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OCP(=O)(C)C)c(cc(c1)C(C)(C)C)C2)C(C)(C)C)(C)C.N#CC.N#CC
• Title of publication: Lanthanide complexes with a p-tert-butylcalix[4]arene fitted with phosphinoyl pendant arms †
• Authors of publication: Le Saulnier, Laetitia; Varbanov, Sabi; Scopelliti, Rosario; Elhabiri, Mourad; Bünzli, Jean-Claude G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 3919
• a: 12.717 ± 0.003 Å
• b: 18.034 ± 0.004 Å
• c: 26.811 ± 0.005 Å
• α: 90°
• β: 102.6 ± 0.03°
• γ: 90°
• Cell volume: 6001 ± 2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No