Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064170
Preview
| Coordinates | 4064170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Cp*Ti(MeDIPA){OC(O)N(NPh2)C(O)O} |
|---|---|
| Formula | C32 H42 N4 O4 Ti |
| Calculated formula | C32 H42 N4 O4 Ti |
| SMILES | [Ti]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)OC(=O)N(N(c1ccccc1)c1ccccc1)C(=O)O6 |
| Title of publication | Reactions of Cyclopentadienyl−Amidinate Titanium Hydrazides with CO2, CS2, and Isocyanates: Ti═NαCycloaddition, Cycloaddition−Insertion, and Cycloaddition−NNR2Group Transfer Reactions |
| Authors of publication | Tiong, Pei Jen; Nova, Ainara; Groom, Laura R.; Schwarz, Andrew D.; Selby, Jonathan D.; Schofield, A. Daniel; Clot, Eric; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1182 |
| a | 14.2642 ± 0.0003 Å |
| b | 13.3667 ± 0.0002 Å |
| c | 17.03 ± 0.0004 Å |
| α | 90° |
| β | 109.109 ± 0.0008° |
| γ | 90° |
| Cell volume | 3068.11 ± 0.11 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 all reflections | 0.0875 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.0531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1004 |
| Diffraction radiation wavelength | 0.71073 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. |
4064170.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064170.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064170.cif |
| 32807 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064167, 4064168, 4064169, 4064170, 4064171, 4064172, 4064173, 4064174, 4064175, 4064176 via cif-deposit CGI script. |
4064170.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.