Information card for entry 1501676

Structure parameters

• Chemical name: 5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy calix[4]arene methanol
• Formula: C56.75 H87 N2 O8.75 P2 S2
• Calculated formula: C56.75 H86 N2 O8.75 P2 S2
• Title of publication: Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material.
• Authors of publication: de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 21
• Pages of publication: 6922 - 6934
• a: 16.4633 ± 0.0002 Å
• b: 18.7981 ± 0.0002 Å
• c: 21.8791 ± 0.0003 Å
• α: 94.8166 ± 0.0009°
• β: 93.3602 ± 0.0008°
• γ: 115.825 ± 0.001°
• Cell volume: 6039.05 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No