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Information card for entry 4341549
Preview
| Coordinates | 4341549.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)[O]=N1C(C)(C)C(C)(C)NC=1c1c(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 | 11.9929 ± 0.0013 Å |
| b | 14.5168 ± 0.0007 Å |
| c | 14.883 ± 0.0007 Å |
| α | 118.281 ± 0.003° |
| β | 98.216 ± 0.004° |
| γ | 94.173 ± 0.004° |
| Cell volume | 2228.9 ± 0.3 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 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 | 0.1028 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| 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. |
4341549.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4341549.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4341549.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. |
4341549.cif |
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Users of the data should acknowledge the original authors of the
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