Information card for entry 4118486

Structure parameters

• Formula: C64 H56 N6 O6 P2
• Calculated formula: C64 H56 N6 O6 P2
• SMILES: P1(=O)(Oc2cc(C3(c4[nH]c(C5(c6[nH]c(C(c7[nH]c(C(c8[nH]c3cc8)(C)c3cccc(O1)c3)cc7)(C)c1cc(OP(=O)(Oc3cccc5c3)c3ccccc3)ccc1)cc6)C)cc4)C)ccc2)c1ccccc1.N#CC.N#CC
• Title of publication: Switching from Separated to Contact Ion-Pair Binding Modes with Diastereomeric Calix[4]pyrrole Bis-phosphonate Receptors
• Authors of publication: Moira Ciardi; Francesca Tancini; Guzmán Gil-Ramírez; Eduardo C. Escudero Adán; Chiara Massera; Enrico Dalcanale; Pablo Ballester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13121 - 13132
• a: 16.273 ± 0.002 Å
• b: 17.888 ± 0.002 Å
• c: 19.236 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5599.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1939
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No