Information card for entry 2013754

Structure parameters

• Chemical name: Bis{bis[5-tert-butyl-2-oxido-3-(1-pyridiniomethyl)phenyl]methane}dioxouranium bis(trifluoromethanesulfonate) pyridine disolvate
• Formula: C78 H86 F6 N6 O12 S2 U
• Calculated formula: C78 H86 F6 N6 O12 S2 U
• SMILES: [U]12(Oc3c(cc(cc3Cc3c(O1)c(cc(c3)C(C)(C)C)C[n+]1ccccc1)C(C)(C)C)C[n+]1ccccc1)(=O)(Oc1c(cc(cc1Cc1c(O2)c(cc(c1)C(C)(C)C)C[n+]1ccccc1)C(C)(C)C)C[n+]1ccccc1)=O.n1ccccc1.S(=O)(=O)([O-])C(F)(F)F.n1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Bis{bis[5-<i>tert</i>-butyl-2-oxido-3-(1-pyridiniomethyl)phenyl]methane}dioxouranium bis(trifluoromethanesulfonate) pyridine disolvate: a uranyl bis(diphenoxide) complex resulting from homooxacalixarene cleavage
• Authors of publication: Salmon, Lionel; Thuéry, Pierre; Ephritikhine, Michel; Masci, Bernardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m27 - m29
• a: 10.7189 ± 0.0009 Å
• b: 11.1479 ± 0.0013 Å
• c: 17.0975 ± 0.0016 Å
• α: 102.472 ± 0.006°
• β: 106.903 ± 0.006°
• γ: 94.8 ± 0.006°
• Cell volume: 1885 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes