Information card for entry 4130535

Structure parameters

• Formula: C170.8 H192.9 F22.55 N3.8 O70.5 P16
• Calculated formula: C170.8 H192.9 F22.55 N3.8 O70.5 P16
• 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: 22.28 ± 0.01 Å
• b: 18.09 ± 0.01 Å
• c: 24.96 ± 0.01 Å
• α: 90°
• β: 106.28 ± 0.02°
• γ: 90°
• Cell volume: 9657 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2891
• Residual factor for significantly intense reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.306
• Weighted residual factors for all reflections included in the refinement: 0.3501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No