Information card for entry 7052202

Structure parameters

• Formula: C71 H101 N O9
• Calculated formula: C71 H101 N O9
• SMILES: O(c1c2cc(cc1Cc1c(OCC(=O)C(C)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)C(C)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)C(C)(C)C)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C)CC(=O)C(C)(C)C.N#CC
• Title of publication: Complexation and transport of transition and heavy metal cations by p-tert-butyldihomooxacalix[4]arene tetraketones and X-ray crystal structure of the tert-butyl ketone derivative
• Authors of publication: Marcos, Paula M.; Félix, Sandra; Ascenso, José R.; Segurado, Manuel A. P.; Thuéry, Pierre; Mellah, Besma; Michel, Sylvia; Hubscher-Bruder, Véronique; Arnaud-Neu, Françoise
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 2111
• a: 19.0372 ± 0.0007 Å
• b: 22.9422 ± 0.0007 Å
• c: 30.2456 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13209.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1381
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No