Information card for entry 4118479

Structure parameters

• Formula: C65 H64 Cl3 N4 O6 P3
• Calculated formula: C64.96 H63.88 Cl3 N4 O6 P2.99
• 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: 12.6455 ± 0.0013 Å
• b: 20.498 ± 0.002 Å
• c: 23.256 ± 0.002 Å
• α: 90°
• β: 91.352 ± 0.005°
• γ: 90°
• Cell volume: 6026.5 ± 1 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: 0.0768
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No