Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4341547
Preview
| Coordinates | 4341547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H46 Cr N9 O12 |
|---|---|
| Calculated formula | C39 H46 Cr N9 O12 |
| SMILES | [Cr]123([N]4C(C)(C)C(C)(C)[N](=O)C=4c4c(O1)ccc(N(=O)=O)c4)([N]1C(C)(C)C(C)(C)[N](=O)C=1c1c(O2)ccc(N(=O)=O)c1)ON1C(C)(C)C(C)(C)[NH+]=C1c1c(O3)ccc(N(=O)=O)c1 |
| Title of publication | Redox-induced change in the ligand coordination mode. |
| Authors of publication | Ovcharenko, Victor; Kuznetsova, Olga; Fursova, Elena; Romanenko, Galina; Polushkin, Alexey; Sagdeev, Renad |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 10033 - 10035 |
| a | 11.9095 ± 0.0009 Å |
| b | 14.4593 ± 0.0005 Å |
| c | 14.8616 ± 0.0005 Å |
| α | 118.275 ± 0.002° |
| β | 98.456 ± 0.003° |
| γ | 94.134 ± 0.003° |
| Cell volume | 2199.6 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1325 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.853 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341547.cif |
| 179518 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/15. |
4341547.cif |
| 126711 | 2014-11-10 | cif/ Adding structures of 4341538, 4341539, 4341540, 4341541, 4341542, 4341543, 4341544, 4341545, 4341546, 4341547, 4341548, 4341549, 4341550, 4341551 via cif-deposit CGI script. |
4341547.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.