Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071346
Preview
| Coordinates | 4071346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H61 N5 Ti |
|---|---|
| Calculated formula | C53 H61 N5 Ti |
| Title of publication | Insertions into Azatitanacyclobutenes: New Insights into Three-Component Coupling Reactions Involving Imidotitanium Intermediates |
| Authors of publication | Vujkovic, Nadia; Fillol, Julio Lloret; Ward, Benjamin D.; Wadepohl, Hubert; Mountford, Philip; Gade, Lutz H. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 11 |
| Pages of publication | 2518 |
| a | 11.434 ± 0.002 Å |
| b | 14.483 ± 0.003 Å |
| c | 14.939 ± 0.003 Å |
| α | 95.761 ± 0.004° |
| β | 103.409 ± 0.004° |
| γ | 108.459 ± 0.003° |
| Cell volume | 2241.8 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4071346.cif |
| 178602 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/13. |
4071346.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071346.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071346.cif |
| 43161 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071342, 4071343, 4071344, 4071345, 4071346 via cif-deposit CGI script. |
4071346.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.