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Information card for entry 4078876
Preview
| Coordinates | 4078876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H36 Cl6 N2 Ti2 |
|---|---|
| Calculated formula | C16 H36 Cl6 N2 Ti2 |
| SMILES | C(C)(C)(N(C(C)(C)C)[Ti]1(Cl)(Cl)[Cl][Ti](N(C(C)(C)C)C(C)(C)C)(Cl)(Cl)[Cl]1)C |
| Title of publication | Nonagostic M···H‒C Interactions. Synthesis, Characterization, and DFT Study of the Titanium Amide Ti2Cl6[N(t-Bu)2]2 |
| Authors of publication | Spicer, Charles W.; Lovitt, Charity Flener; Girolami, Gregory S. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 13 |
| Pages of publication | 4894 |
| a | 8.581 ± 0.0016 Å |
| b | 15.042 ± 0.003 Å |
| c | 10.0622 ± 0.0019 Å |
| α | 90° |
| β | 91.788 ± 0.003° |
| γ | 90° |
| Cell volume | 1298.2 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178677 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88. |
4078876.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 {}' |
4078876.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078876.cif |
| 66423 | 2012-09-09 | cif/ Adding structures of 4078876 via cif-deposit CGI script. |
4078876.cif |
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Users of the data should acknowledge the original authors of the
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