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Information card for entry 4074672
Preview
| Coordinates | 4074672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Ti(C5Me5){OC(N-2,6-C6H3Me2)N(2,6-C6H3Me2)}{MeC(N-iPr)2}] |
|---|---|
| Formula | C35 H50 N4 O Ti |
| Calculated formula | C35 H50 N4 O Ti |
| SMILES | [Ti]123456([N](C(C)C)=C(N1C(C)C)C)(N(C(=N\c1c(cccc1C)C)\O2)c1c(cccc1C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C |
| Title of publication | Reactions of Cyclopentadienyl-Amidinate Titanium Imido Compounds with CS2, COS, Isocyanates, and Other Unsaturated Organic Compounds |
| Authors of publication | Guiducci, Aldo E.; Boyd, Catherine L.; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 1167 - 1187 |
| a | 19.0867 ± 0.0009 Å |
| b | 9.827 ± 0.0004 Å |
| c | 17.7637 ± 0.0007 Å |
| α | 90° |
| β | 93.316 ± 0.002° |
| γ | 90° |
| Cell volume | 3326.3 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0358 |
| 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. |
4074672.cif |
| 209809 | 2018-08-16 | cif/4/ Updating bibliography in entries 4060845-4060849, 4074669-4074673. Marking entries 4060845-4060849 as duplicates of entries 4074669-4074673. |
4074672.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. |
4074672.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 {}' |
4074672.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074672.cif |
| 48647 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074672 via cif-deposit CGI script. |
4074672.cif |
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