Information card for entry 1501678

Structure parameters

• Chemical name: 5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy calix[4]arene silver(I) and sodium(I) acetonitrile perchlorate
• Formula: C58 H87 Ag Cl2 N3 Na O16 P2 S2
• Calculated formula: C58 H87 Ag Cl2 N3 Na O16 P2 S2
• SMILES: N#CC.[Ag]1[S]=P(OCC)(OCC)NCCOc2c3cc(cc2Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)C3)O)OCCNP(=[S]1)(OCC)OCC)O)C(C)(C)C.[Na+].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• 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: 11.91 ± 0.001 Å
• b: 16.698 ± 0.001 Å
• c: 18.973 ± 0.001 Å
• α: 98.27 ± 0.01°
• β: 104.48 ± 0.01°
• γ: 109.57 ± 0.01°
• Cell volume: 3333.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1464
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.3162
• Weighted residual factors for all reflections included in the refinement: 0.3543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.331
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No