Information card for entry 4118485

Structure parameters

• Formula: C73 H67 N9 O7 P2
• Calculated formula: C69 H61 N7 O7 P2
• SMILES: P1(=O)(Oc2cc(C3(c4[nH]c(C(C)(c5cccc(O1)c5)c1[nH]c(C5(C)c6cc(OP(=O)(Oc7cccc(C(c8[nH]c3cc8)(c3[nH]c5cc3)C)c7)c3ccccc3)ccc6)cc1)cc4)C)ccc2)c1ccccc1.n1(ccccc1)=O.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: 10.994 ± 0.002 Å
• b: 13.654 ± 0.002 Å
• c: 22.642 ± 0.003 Å
• α: 88.1 ± 0.003°
• β: 79.105 ± 0.003°
• γ: 76.97 ± 0.003°
• Cell volume: 3251.5 ± 0.9 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.1889
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No