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Information card for entry 4086666
Preview
| Coordinates | 4086666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65 H71 B2 N11 Th |
|---|---|
| Calculated formula | C65 H71 B2 N11 Th |
| SMILES | [Th]123(=Nc4ccc(cc4)C)([n]4c(cccc4)c4[n]1cccc4)(=C1N(C=CN1[BH2]N1C=2N(C=C1)c1c(cc(C)cc1C)C)c1c(C)cc(cc1C)C)=C1N(c2c(C)cc(cc2C)C)C=CN1[BH2]N1C=3N(c2c(cc(C)cc2C)C)C=C1 |
| Title of publication | A New Supporting Ligand in Actinide Chemistry Leads to Reactive Bis(NHC)borate-Supported Thorium Complexes |
| Authors of publication | Garner, Mary E.; Hohloch, Stephan; Maron, Laurent; Arnold, John |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 17 |
| Pages of publication | 2915 |
| a | 13.38 ± 0.003 Å |
| b | 20.417 ± 0.005 Å |
| c | 24.323 ± 0.006 Å |
| α | 82.638 ± 0.005° |
| β | 77.738 ± 0.006° |
| γ | 70.971 ± 0.004° |
| Cell volume | 6126 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1846 |
| Weighted residual factors for all reflections included in the refinement | 0.1962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191972 (current) | 2017-02-10 | cif/4/08/66/ (antanas@echidna.ibt.lt) Merging entry 4086666 with the corrected file sent by one of the original authors (Stephan A. Hohloch). |
4086666.cif |
| 190287 | 2017-01-09 | cif/4: Fixing Z values and formulae |
4086666.cif |
| 186962 | 2016-10-05 | cif/ Updating files of 4086660, 4086661, 4086662, 4086663, 4086664, 4086665, 4086666 Original log message: Adding full bibliography for 4086660--4086666.cif. |
4086666.cif |
| 185929 | 2016-08-23 | cif/ Adding structures of 4086660, 4086661, 4086662, 4086663, 4086664, 4086665, 4086666 via cif-deposit CGI script. |
4086666.cif |
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Users of the data should acknowledge the original authors of the
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