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Information card for entry 4111443
Preview
| Coordinates | 4111443.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C81 H91 B2 Ir N6 O3 |
|---|---|
| Calculated formula | C81 H91 B2 Ir N6 O3 |
| SMILES | [Ir]123([n]4c(C[N]3(Cc3[n]1c(ccc3)C)Cc1[n]2c(ccc1)C)cccc4C)(NC(=O)C)O[NH+]1C(C)(C)CCCC1(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO |
| Title of publication | IrII(ethene): Metal or Carbon Radical? |
| Authors of publication | Dennis G. H. Hetterscheid; Jasper Kaiser; Eduard Reijerse; Theo P. J. Peters; Simone Thewissen; Arno N. J. Blok; Jan M. M. Smits; René de Gelder; Bas de Bruin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 1895 - 1905 |
| a | 14.4595 ± 0.0018 Å |
| b | 15.121 ± 0.0015 Å |
| c | 19.5755 ± 0.0008 Å |
| α | 86.599 ± 0.009° |
| β | 68.876 ± 0.005° |
| γ | 61.576 ± 0.009° |
| Cell volume | 3478.1 ± 0.7 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for all reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.051 |
| Goodness-of-fit parameter for all reflections | 1.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111443.cif |
| 178885 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14. |
4111443.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111443.cif |
| 63042 | 2012-07-13 | cif/ Adding structures of 4111443 via cif-deposit CGI script. |
4111443.cif |
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