Information card for entry 4130534

Structure parameters

• Formula: C94 H112 F18 N2 O36 P8
• Calculated formula: C94 H112 F18 N2 O36 P8
• SMILES: P1(=O)(Oc2c3Cc4c(O1)c(c1OP(=O)(Oc5c(c6OP(=O)(Oc7c(Cc6cc5Cc1c4)cc1Cc(c(OP(=O)(Oc1c7C)C)c2C)c3)C)C)C)C)C.P1(=O)(Oc2c3cc4c(OP(=O)(Oc5c(C)c6OP(=O)(Oc7c(c8OP(=O)(Oc9c(cc(C3)c(O1)c9C)Cc8cc7Cc6cc5C4)C)C)C)C)c2C)C.FC(F)(F)CO.FC(F)(F)CO.C(F)(F)(F)CO.C(C(F)(F)F)O.FC(CO)(F)F.OCC(F)(F)F.O.O.C(=O)([C@H](C(C)C)[NH3+])[O-].[C@@H](C(=O)[O-])(C(C)C)[NH3+]
• 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: 12.132 ± 0.002 Å
• b: 14.541 ± 0.001 Å
• c: 15.468 ± 0.001 Å
• α: 90.106 ± 0.002°
• β: 81.165 ± 0.003°
• γ: 84.626 ± 0.002°
• Cell volume: 2684.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No