Information card for entry 1501679

Structure parameters

• Chemical name: 4,6,8,10,12,16,18,22,24 diethyl thiophosphate calix[4]resorcarene
• Formula: C64 H104 O24 P8 S8
• Calculated formula: C64 H104 O24 P8 S8
• SMILES: c1c2C(C)c3cc(C(C)c4cc(c(cc4OP(OCC)(OCC)=S)OP(OCC)(OCC)=S)C(C)c4cc(C(c1c(cc2OP(OCC)(OCC)=S)OP(OCC)(OCC)=S)C)c(cc4OP(OCC)(OCC)=S)OP(OCC)(OCC)=S)c(cc3OP(OCC)(OCC)=S)OP(OCC)(OCC)=S
• 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: 12.6039 ± 0.0002 Å
• b: 17.4686 ± 0.0003 Å
• c: 21.7674 ± 0.0004 Å
• α: 71.24 ± 0.001°
• β: 80.801 ± 0.001°
• γ: 71.7 ± 0.001°
• Cell volume: 4299.21 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No