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Information card for entry 2013754
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2013754.cif |
---|---|
Structure factors | 2013754.hkl |
Original IUCr paper | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2013754.html
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