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Information card for entry 2108096
Preview
Coordinates | 2108096.cif |
---|---|
Structure factors | 2108096.hkl |
Original IUCr paper | HTML |
Formula | C14 H6 Br2 I2 O6 U |
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Calculated formula | C14 H6 Br2 I2 O6 U |
SMILES | [U]123([O](C(c4cc(cc(c4)Br)I)=[O]1)[U]1([O]2C(c2cc(cc(c2)Br)I)=[O]1)(OC(=O)c1cc(I)cc(Br)c1)(=O)=O)([O]=C(O[U]12([O](C(c4cc(cc(c4)Br)I)=[O]1)[U]1([O]2C(c2cc(cc(c2)Br)I)=[O]1)(OC(=O)c1cc(I)cc(Br)c1)(=O)=O)([O]=C(O3)c1cc(I)cc(Br)c1)(=O)=O)c1cc(I)cc(Br)c1)(=O)=O |
Title of publication | Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO~2~‒3-bromo-5-iodobenzoic acid coordination polymer |
Authors of publication | Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 2 |
Pages of publication | 234 - 239 |
a | 9.589 ± 0.004 Å |
b | 17.193 ± 0.008 Å |
c | 12.241 ± 0.006 Å |
α | 90° |
β | 101.085 ± 0.007° |
γ | 90° |
Cell volume | 1980.4 ± 1.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0627 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1465 |
Weighted residual factors for all reflections included in the refinement | 0.1542 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
199053 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108096 via cif-deposit CGI script. |
2108096.cif 2108096.hkl |
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Users of the data should acknowledge the original authors of the
structural data.