Information card for entry 4130541

Structure parameters

• Formula: C95.2 H117.8 Cl2 F13.8 N2 O33.15 P8
• Calculated formula: C95.2 H117.8 Cl2 F13.8 N2 O33.15 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: 12.859 ± 0.0001 Å
• b: 26.902 ± 0.0001 Å
• c: 17.078 ± 0.0001 Å
• α: 90°
• β: 109.58 ± 0.03°
• γ: 90°
• Cell volume: 5566.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.69999 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No