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Information card for entry 4066069
Preview
| Coordinates | 4066069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H44 B Cu N6 |
|---|---|
| Calculated formula | C38 H44 B Cu N6 |
| SMILES | [Cu]123([n]4n(ccc4c4c(cc(cc4C)C)C)[BH](n4[n]1c(cc4)c1c(cc(cc1C)C)C)n1[n]2c(cc1)c1c(cc(cc1C)C)C)[CH2]=[CH2]3 |
| Title of publication | Copper(I)−Olefin Complexes: The Effect of the Trispyrazolylborate Ancillary Ligand in Structure and Reactivity |
| Authors of publication | Martín, Carmen; Muñoz-Molina, José María; Locati, Abel; Alvarez, Eleuterio; Maseras, Feliu; Belderrain, Tomás R.; Pérez, Pedro J. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 16 |
| Pages of publication | 3481 |
| a | 9.1125 ± 0.0014 Å |
| b | 11.1306 ± 0.0016 Å |
| c | 17.644 ± 0.003 Å |
| α | 102.973 ± 0.005° |
| β | 96.97 ± 0.006° |
| γ | 94.44 ± 0.006° |
| Cell volume | 1720.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0833 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4066069.cif |
| 178504 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/60. |
4066069.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066069.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066069.cif |
| 33773 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066069, 4066070, 4066071 via cif-deposit CGI script. |
4066069.cif |
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