Information card for entry 4118483

Structure parameters

• Formula: C68 H61 Cl N6 O6 P2
• Calculated formula: C68 H61 Cl N6 O6 P2
• SMILES: c12C3(c4[nH]c(C(c5ccc(C6(c7ccc([nH]7)C(c(cc1)[nH]2)(c1cccc(c1)OP(=O)(c1ccccc1)Oc1cc6ccc1)C)C)[nH]5)(c1cc(ccc1)OP(=O)(c1ccccc1)Oc1cc3ccc1)C)cc4)C.c1cccc[n+]1C.C(#N)C.[Cl-]
• 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: 13.923 ± 0.0011 Å
• b: 24.8975 ± 0.0016 Å
• c: 16.6359 ± 0.0013 Å
• α: 90°
• β: 100.953 ± 0.003°
• γ: 90°
• Cell volume: 5661.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No