Information card for entry 4130543

Structure parameters

• Formula: C95.2 H113.8 Cl2 F25.8 N2 O36.6 P8
• Calculated formula: C95.4 H114.1 Cl2 F26.1 N2 O36.7 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: 12.779 ± 0.002 Å
• b: 17.178 ± 0.001 Å
• c: 17.193 ± 0.002 Å
• α: 65.681 ± 0.003°
• β: 70.396 ± 0.002°
• γ: 73.262 ± 0.002°
• Cell volume: 3190.2 ± 0.7 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: 0.0673
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No