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Information card for entry 4310036
Preview
| Coordinates | 4310036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H48 N4 O2 Ti |
|---|---|
| Calculated formula | C38 H48 N4 O2 Ti |
| SMILES | [Ti]12(OC(=[N]1c1c(cccc1C)C)c1ccccc1)(OC(=[N]2c1c(cccc1C)C)c1ccccc1)(N(CC)CC)N(CC)CC |
| Title of publication | Structure, Bonding, and Reactivity of Ti and Zr Amidate Complexes: DFT and X-Ray Crystallographic Studies |
| Authors of publication | Robert K. Thomson; Federico E. Zahariev; Zhe Zhang; Brian O. Patrick; Yan Alexander Wang; Laurel L. Schafer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8680 - 8689 |
| a | 18.407 ± 0.001 Å |
| b | 9.8394 ± 0.0005 Å |
| c | 21.126 ± 0.001 Å |
| α | 90° |
| β | 114.821 ± 0.002° |
| γ | 90° |
| Cell volume | 3472.8 ± 0.3 Å3 |
| Cell temperature | 173.2 K |
| Ambient diffraction temperature | 173.2 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 all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections | 1.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4310036.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4310036.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310036.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310036.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310036.cif |
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Users of the data should acknowledge the original authors of the
structural data.