Information card for entry 4118481

Structure parameters

• Formula: C67.88 H61.75 Cl4.75 N5 O6 P2
• Calculated formula: C67.875 H61.75 Cl4.675 N5 O6 P2
• 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: 29.56 ± 0.005 Å
• b: 29.302 ± 0.004 Å
• c: 29.361 ± 0.005 Å
• α: 90°
• β: 91.914 ± 0.007°
• γ: 90°
• Cell volume: 25417 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2647
• Residual factor for significantly intense reflections: 0.1782
• Weighted residual factors for significantly intense reflections: 0.3986
• Weighted residual factors for all reflections included in the refinement: 0.456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No