Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078073
Preview
| Coordinates | 4078073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H36 N2 O |
|---|---|
| Calculated formula | C21 H36 N2 O |
| SMILES | c1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C(=N\C(C)C)\NC(C)C |
| Title of publication | Synthesis and Structural Diversity of Group 4 Metal Complexes with Multidentate Tethered Phenoxy-Amidine and Phenoxy-Amidinate Ligands |
| Authors of publication | Kirillov, Evgeny; Roisnel, Thierry; Carpentier, Jean-François |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3228 |
| a | 9.3588 ± 0.0004 Å |
| b | 10.8077 ± 0.0005 Å |
| c | 10.4727 ± 0.0005 Å |
| α | 90° |
| β | 94.896 ± 0.002° |
| γ | 90° |
| Cell volume | 1055.42 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4078073.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4078073.cif |
| 178669 | 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 4/07/80. |
4078073.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078073.cif |
| 57693 | 2012-05-18 | cif/ Adding structures of 4078073, 4078074, 4078075, 4078076, 4078077, 4078078, 4078079, 4078080, 4078081, 4078082 via cif-deposit CGI script. |
4078073.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.