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Information card for entry 4064097
Preview
| Coordinates | 4064097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H80 B9 Lu N4 O3 |
|---|---|
| Calculated formula | C41 H72 B9 Lu N4 O2 |
| SMILES | [Lu]12345(N=C6N(C=CN6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)([N](CC[C]6784[BH]493[BH]3%102[BH]2%111[BH]1%12%13[BH]%147([BH]769[BH]643[BH]%1021[BH]%12%1476)[CH]58%11%13)(C)C)[O]1CCCC1.O1CCCC1 |
| Title of publication | Synthesis and Structure of Rare-Earth-Metal Dicarbollide Complexes with an Imidazolin-2-iminato Ligand Featuring Very Short Metal−Nitrogen Bonds |
| Authors of publication | Trambitas, Alexandra G.; Yang, Jingying; Melcher, Daniel; Daniliuc, Constantin G.; Jones, Peter G.; Xie, Zuowei; Tamm, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1122 |
| a | 10.1178 ± 0.0004 Å |
| b | 11.6476 ± 0.0004 Å |
| c | 21.4015 ± 0.001 Å |
| α | 96.897 ± 0.004° |
| β | 92.09 ± 0.004° |
| γ | 98.288 ± 0.004° |
| Cell volume | 2474.01 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178502 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064097.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064097.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064097.cif |
| 32780 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064093, 4064094, 4064095, 4064096, 4064097, 4064098, 4064099 via cif-deposit CGI script. |
4064097.cif |
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