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Information card for entry 7024268
Preview
| Coordinates | 7024268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 Mn N2 O5 |
|---|---|
| Calculated formula | C21 H23 Mn N2 O5 |
| SMILES | c12ccccc1C=[N]1CC(C[N]3=Cc4c(cccc4)O[Mn]413([O]=C(CCC)O4)O2)O |
| Title of publication | Is there really a diagnostically useful relationship between the carbon-oxygen stretching frequencies in metal carboxylate complexes and their coordination mode? |
| Authors of publication | Martínez, David; Motevalli, Majid; Watkinson, Michael |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 2 |
| Pages of publication | 446 - 455 |
| a | 9.543 ± 0.001 Å |
| b | 12.336 ± 0.002 Å |
| c | 17.84 ± 0.003 Å |
| α | 90° |
| β | 97.42 ± 0.02° |
| γ | 90° |
| Cell volume | 2082.6 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0954 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7024268.cif |
| 179947 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/42. |
7024268.cif |
| 92325 | 2014-01-12 | cif/ Adding structures of 7024265, 7024266, 7024267, 7024268, 7024269 via cif-deposit CGI script. |
7024268.cif |
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Users of the data should acknowledge the original authors of the
structural data.