Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7010021
Preview
| Coordinates | 7010021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrakis-(N,N-diisopropylcarbamato)titanium(iv) |
|---|---|
| Formula | C28 H56 N4 O8 Ti |
| Calculated formula | C28 H56 N4 O8 Ti |
| SMILES | [Ti]1234(OC(=[O]1)N(C(C)C)C(C)C)(OC(=[O]2)N(C(C)C)C(C)C)(OC(=[O]3)N(C(C)C)C(C)C)[O]=C(O4)N(C(C)C)C(C)C |
| Title of publication | Stepwise substitution of N,N-di-isopropylcarbamato groups of Ti(O2CNiPr2)4 by triphenylsilanol leading from eight- to six- and four-co-ordinated titanium(IV) |
| Authors of publication | Daniela Belli Dell'Amico; Fausto Calderazzo; Sandra Ianelli; Luca Labella; Fabio Marchetti; Giancarlo Pelizzi |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2000 |
| Journal issue | 23 |
| Pages of publication | 4339 - 4342 |
| a | 12.589 ± 0.002 Å |
| b | 21.768 ± 0.004 Å |
| c | 14.617 ± 0.003 Å |
| α | 90° |
| β | 112.67 ± 0.02° |
| γ | 90° |
| Cell volume | 3696.1 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.631 |
| Diffraction radiation wavelength | 0.7093 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7010021.cif |
| 179804 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/00. |
7010021.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010021.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010021.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010021.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.