Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064561
Preview
| Coordinates | 4064561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H30 Cl2 N2 O3 Ti |
|---|---|
| Calculated formula | C21 H30 Cl2 N2 O3 Ti |
| SMILES | [Ti]12(Cl)(Cl)(OC(C)C)[N]3=C(OC[C@@H]3C(C)C)c3c2c(ccc3)C2OC[C@@H]([N]1=2)C(C)C |
| Title of publication | NCN-Pincer Metal Complexes (Ti, Cr, V, Zr, Hf, and Nb) of the Phebox Ligand (S,S)-2,6-Bis(4′-isopropyl-2′-oxazolinyl)phenyl |
| Authors of publication | Chuchuryukin, Alexey V.; Huang, Rubin; Lutz, Martin; Chadwick, John C.; Spek, Anthony L.; van Koten, Gerard |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 10 |
| Pages of publication | 2819 |
| a | 10.5265 ± 0.0003 Å |
| b | 12.8693 ± 0.0003 Å |
| c | 16.8844 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2287.31 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178539 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45. |
4064561.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064561.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064561.cif |
| 32944 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064557, 4064558, 4064559, 4064560, 4064561, 4064562, 4064563, 4064564, 4064565, 4064566, 4064567 via cif-deposit CGI script. |
4064561.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.