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Information card for entry 7027054
Preview
| Coordinates | 7027054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Ti(N-2,6-C6H3Pri2)Cl2(py){1,2-N2(Ph)2C2Me2}] |
|---|---|
| Formula | C34 H40 Cl4 N4 Ti |
| Calculated formula | C34 H40 Cl4 N4 Ti |
| SMILES | [Ti]1(=Nc2c(cccc2C(C)C)C(C)C)([N](=C(C(=[N]1c1ccccc1)C)C)c1ccccc1)([n]1ccccc1)(Cl)Cl.C(Cl)Cl |
| Title of publication | Reactions of titanium imido complexes with α-diimines: complexation versus TiN/CN bond metathesis |
| Authors of publication | McInnes, Jacqueline M.; Blake, Alexander J.; Mountford, Philip |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1998 |
| Journal issue | 21 |
| Pages of publication | 3623 |
| a | 11.093 ± 0.003 Å |
| b | 12.533 ± 0.005 Å |
| c | 12.687 ± 0.005 Å |
| α | 82.49 ± 0.03° |
| β | 85.22 ± 0.03° |
| γ | 85.28 ± 0.03° |
| Cell volume | 1738.1 ± 1.1 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 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 significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Goodness-of-fit parameter for significantly intense reflections | 0.8766 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| 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. |
7027054.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7027054.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7027054.cif |
| 94954 | 2014-01-28 | cif/ Adding structures of 7027054 via cif-deposit CGI script. |
7027054.cif |
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