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Information card for entry 4072053
Preview
| Coordinates | 4072053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ta(C5H5)(N-2,6-C6H3Me2)(SiCl2Me)(H)(PMe3) |
|---|---|
| Formula | C17 H27 Cl2 N P Si Ta |
| Calculated formula | C17 H26 Cl2 N P Si Ta |
| SMILES | [Ta]1234([P](C)(C)C)([Si](Cl)(Cl)C)(=Nc5c(cccc5C)C)[cH]5[cH]1[cH]2[cH]3[cH]45 |
| Title of publication | Silyl Hydrides of Tantalum Supported by Cyclopentadienyl-imido Ligand Sets: Syntheses, X-ray, NMR, and DFT Studies |
| Authors of publication | Ignatov, Stanislav K.; Rees, Nicholas H.; Merkoulov, Alexei A.; Dubberley, Stuart R.; Razuvaev, Alexei G.; Mountford, Philip; Nikonov, Georgii I. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 22 |
| Pages of publication | 5968 |
| a | 11.3952 ± 0.0003 Å |
| b | 14.8865 ± 0.0004 Å |
| c | 13.2074 ± 0.0005 Å |
| α | 90° |
| β | 106.379 ± 0.001° |
| γ | 90° |
| Cell volume | 2149.51 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| 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 | 0.0789 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1289 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4072053.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4072053.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072053.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072053.cif |
| 44200 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072053 via cif-deposit CGI script. |
4072053.cif |
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Users of the data should acknowledge the original authors of the
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