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Information card for entry 4071183
Preview
| Coordinates | 4071183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H8 N6 |
|---|---|
| Calculated formula | C6 H8 N6 |
| SMILES | c1(ncnn1C)c1ncnn1C |
| Title of publication | A Weak Donor, Planar Chelating Bitriazole N-Heterocyclic Carbene Ligand for Ruthenium(II), Palladium(II), and Rhodium |
| Authors of publication | Poyatos, Macarena; McNamara, William; Incarvito, Chris; Clot, Eric; Peris, Eduardo; Crabtree, Robert H. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 9 |
| Pages of publication | 2128 |
| a | 15.068 ± 0.003 Å |
| b | 6.881 ± 0.0014 Å |
| c | 7.0171 ± 0.0014 Å |
| α | 90° |
| β | 93.52 ± 0.03° |
| γ | 90° |
| Cell volume | 726.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4071183.cif |
| 178600 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/11. |
4071183.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071183.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071183.cif |
| 43095 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071183 via cif-deposit CGI script. |
4071183.cif |
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Users of the data should acknowledge the original authors of the
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