Information card for entry 4130542

Structure parameters

• Formula: C98 H108 Cl2 F12 N2 O34.15 P8
• Calculated formula: C98 H108 Cl2 F12 N2 O34.15 P8
• Title of publication: The Origin of Selectivity in the Complexation of N-Methyl Amino Acids by Tetraphosphonate Cavitands.
• Authors of publication: Pinalli, Roberta; Brancatelli, Giovanna; Pedrini, Alessandro; Menozzi, Daniela; Hernández, Daniel; Ballester, Pablo; Geremia, Silvano; Dalcanale, Enrico
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8569 - 8580
• a: 12.37 ± 0.01 Å
• b: 13.26 ± 0.01 Å
• c: 17.96 ± 0.01 Å
• α: 69.97 ± 0.02°
• β: 78.83 ± 0.03°
• γ: 82.15 ± 0.02°
• Cell volume: 2707 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No