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Information card for entry 1550957
Preview
Coordinates | 1550957.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H48 Cl6 N6 O2 U |
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Calculated formula | C44 H48 Cl6 N6 O2 U |
SMILES | c12c(c(c3=c4c(c(c5c6c(c(c7C=c8c(c(c9c%10cccc%11c%12c(c(c1n%12[U]([n]23)([n]45)(n67)([n]89)([n]%10%11)(=O)=O)CC)CC)CC)CC)CC)C)C)C)C)CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
Title of publication | UO22±Mediated Ring Contraction of Pyrihexaphyrin: Synthesis of a Contracted Expanded Porphyrin-Uranyl Complex |
Authors of publication | Brewster II, James T.; Root, Harrison Duane; Mangel, Daniel; Zafar, Hadiqa; Samia, Adam; Sedgwick, Adam C.; Lynch, Vincent; Sessler, Jonathan L. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 11.466 ± 0.0003 Å |
b | 14.7143 ± 0.0004 Å |
c | 27.0626 ± 0.0005 Å |
α | 90° |
β | 100.58 ± 0.002° |
γ | 90° |
Cell volume | 4488.22 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0538 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1072 |
Weighted residual factors for all reflections included in the refinement | 0.1157 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1550957.html
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Users of the data should acknowledge the original authors of the
structural data.