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Information card for entry 4350693
Preview
| Coordinates | 4350693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 Br N4 |
|---|---|
| Calculated formula | C15 H15 Br N4 |
| SMILES | c1n(c2c(cccn2)C)cc[n+]1c1c(cccn1)C.[Br-] |
| Title of publication | On the concept of hemilability: insights into a donor-functionalized iridium(I) NHC motif and its impact on reactivity. |
| Authors of publication | Riener, Korbinian; Bitzer, Mario J.; Pöthig, Alexander; Raba, Andreas; Cokoja, Mirza; Herrmann, Wolfgang A.; Kühn, Fritz E |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 24 |
| Pages of publication | 12767 - 12777 |
| a | 6.9949 ± 0.0002 Å |
| b | 14.8441 ± 0.0005 Å |
| c | 7.0265 ± 0.0002 Å |
| α | 90° |
| β | 100.702 ± 0.001° |
| γ | 90° |
| Cell volume | 716.89 ± 0.04 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0178 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections included in the refinement | 0.0426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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 |
|---|---|---|---|
| 301841 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/35/ Each referenced PubChem compound corresponds to the full crystal structure. |
4350693.cif |
| 239988 | 2019-11-25 | cif/ Adding structures of 4350693, 4350694, 4350695, 4350696, 4350697, 4350698 via cif-deposit CGI script. |
4350693.cif |
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Users of the data should acknowledge the original authors of the
structural data.