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Information card for entry 4078089
Preview
| Coordinates | 4078089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C75 H62 N2 |
|---|---|
| Calculated formula | C75 H62 N2 |
| SMILES | [C]1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.c1ccccc1 |
| Title of publication | BulkyN-Heterocyclic Carbene IPr* in Selected Organo- and Transition Metal-Mediated Catalytic Applications |
| Authors of publication | Balogh, János; Slawin, Alexandra M. Z.; Nolan, Steven P. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3259 |
| a | 12.5503 ± 0.0014 Å |
| b | 15.5866 ± 0.0017 Å |
| c | 16.136 ± 0.0005 Å |
| α | 73.48 ± 0.02° |
| β | 68.232 ± 0.017° |
| γ | 82.6 ± 0.03° |
| Cell volume | 2809.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1272 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2494 |
| Weighted residual factors for all reflections included in the refinement | 0.327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4078089.cif |
| 178669 | 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 4/07/80. |
4078089.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078089.cif |
| 57698 | 2012-05-18 | cif/ Adding structures of 4078089 via cif-deposit CGI script. |
4078089.cif |
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Users of the data should acknowledge the original authors of the
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