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Information card for entry 7035505
Preview
| Coordinates | 7035505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine)copper(I) tetrafluoroborate |
|---|---|
| Formula | C40 H28 B Cu F4 N8 |
| Calculated formula | C40 H28 B Cu F4 N8 |
| SMILES | [Cu]12([n]3nc(c(nc3c3[n]1cccc3)c1ccccc1)c1ccccc1)[n]1c(c3nnc(c([n]23)c2ccccc2)c2ccccc2)cccc1.[B](F)(F)(F)[F-] |
| Title of publication | Flipping of the coordinated triazine moiety in Cu(i)-L2 and the small electronic factor, κel, for direct outer-sphere cross reactions: syntheses, crystal structures and redox behaviour of copper(ii)/(i)-L2 complexes (L = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine). |
| Authors of publication | Yamada, Atsutoshi; Mabe, Takuya; Yamane, Ryohei; Noda, Kyoko; Wasada, Yuko; Inamo, Masahiko; Ishihara, Koji; Suzuki, Takayoshi; Takagi, Hideo D. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 31 |
| Pages of publication | 13979 - 13990 |
| a | 10.912 ± 0.003 Å |
| b | 12.707 ± 0.003 Å |
| c | 14.428 ± 0.003 Å |
| α | 68.615 ± 0.004° |
| β | 68.335 ± 0.004° |
| γ | 75.403 ± 0.004° |
| Cell volume | 1715.2 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0963 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153166 (current) | 2015-08-08 | cif/ Updating files of 7035505, 7035506 Original log message: Adding full bibliography for 7035505--7035506.cif. |
7035505.cif |
| 139499 | 2015-06-23 | cif/ Adding structures of 7035505, 7035506 via cif-deposit CGI script. |
7035505.cif |
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