Information card for entry 4118489

Structure parameters

• Formula: C65 H64 Cl3 N4 O6 P3
• Calculated formula: C65 H64 Cl3 N4 O6 P3
• 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: 16.7835 ± 0.001 Å
• b: 18.0758 ± 0.001 Å
• c: 20.0253 ± 0.0012 Å
• α: 90°
• β: 99.529 ± 0.003°
• γ: 90°
• Cell volume: 5991.4 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No