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Information card for entry 2207212
Preview
Coordinates | 2207212.cif |
---|---|
Structure factors | 2207212.hkl |
Original IUCr paper | HTML |
Chemical name | (S)-(-)-N,α-dimethylbenzylammonium dioxo[7,15,23-tri-tert-butyl-3,11,19-trioxatetracyclo[19.3.1.1^5,9^.1^13,17^] heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-25,26,27-triolato]uranium trichloromethane solvate |
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Formula | C46 H60 Cl3 N O8 U |
Calculated formula | C46 H60 Cl3 N O8 U |
SMILES | [U]1234(Oc5c7cc(cc5C[O]1Cc1cc(cc(c1O2)C[O]3Cc1c(O4)c(cc(c1)C(C)(C)C)COC7)C(C)(C)C)C(C)(C)C)(=O)=O.[NH2+]([C@@H](C)c1ccccc1)C.C(Cl)(Cl)Cl |
Title of publication | The chloroform-solvated uranyl complex of <i>p</i>-<i>tert</i>-butylhexahomotrioxacalix[3]arene with the chiral counter-ion (<i>S</i>)-(‒)-<i>N</i>,α-dimethylbenzylammonium |
Authors of publication | Masci, Bernardo; Thuéry, Pierre |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 11 |
Pages of publication | m2278 - m2280 |
a | 9.6605 ± 0.0003 Å |
b | 21.2825 ± 0.001 Å |
c | 22.8491 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4697.8 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0389 |
Residual factor for significantly intense reflections | 0.0328 |
Weighted residual factors for significantly intense reflections | 0.0632 |
Weighted residual factors for all reflections included in the refinement | 0.0652 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
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/2207212.html
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