Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4067589
Preview
| Coordinates | 4067589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2a |
|---|---|
| Formula | C27 H59 N9 Ti |
| Calculated formula | C27 H59 N9 Ti |
| SMILES | [Ti]123([N](=C(N1C(C)C)N(C)C)C(C)C)([N](=C(N2C(C)C)N(C)C)C(C)C)N(C(=N\C(C)C)\CN3C)C(C)C |
| Title of publication | Highly Reactive Metal−Nitrogen Bond Induced C−H Bond Activation and Azametallacycle Formation |
| Authors of publication | Panda, Tarun K.; Tsurugi, Hayato; Pal, Kuntal; Kaneko, Hiroshi; Mashima, Kazushi |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 1 |
| Pages of publication | 34 |
| a | 30.991 ± 0.005 Å |
| b | 10.561 ± 0.005 Å |
| c | 21.32 ± 0.005 Å |
| α | 90° |
| β | 109.55 ± 0.005° |
| γ | 90° |
| Cell volume | 6576 ± 4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2335 |
| Residual factor for significantly intense reflections | 0.0906 |
| Weighted residual factors for significantly intense reflections | 0.2325 |
| Weighted residual factors for all reflections included in the refinement | 0.2492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067589.cif |
| 178566 | 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 4/06/75. |
4067589.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067589.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067589.cif |
| 34239 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067589, 4067590, 4067591, 4067592, 4067593, 4067594, 4067595 via cif-deposit CGI script. |
4067589.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.