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Information card for entry 7053437
Preview
| Coordinates | 7053437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 N3 |
|---|---|
| Calculated formula | C16 H15 N3 |
| SMILES | n1(nnc(c1)c1ccccc1)c1cc(cc(c1)C)C |
| Title of publication | Unexpected metal-mediated oxidation of hydroxymethyl groups to coordinated carboxylate groups by bis-cyclometalated iridium(iii) centers |
| Authors of publication | Beyer, Beatrice; Ulbricht, Christoph; Winter, Andreas; Hager, Martin D.; Hoogenboom, Richard; Herzer, Nicole; Baumann, Stefan O.; Kickelbick, Guido; Görls, Helmar; Schubert, Ulrich S. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 11 |
| Pages of publication | 2622 |
| a | 10.983 ± 0.002 Å |
| b | 10.056 ± 0.002 Å |
| c | 12.375 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1366.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053437.cif |
| 180088 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/34. |
7053437.cif |
| 93013 | 2014-01-12 | cif/ Adding structures of 7053437, 7053438, 7053439 via cif-deposit CGI script. |
7053437.cif |
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Users of the data should acknowledge the original authors of the
structural data.