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Information card for entry 7704091
Preview
| Coordinates | 7704091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Chloridotris{((S)-4-tert-butyloxazolin-2-yl)methyl}aminenickel(II)]tetraphenylborate |
|---|---|
| Chemical name | [Ni(s-TOABu)(Cl)](BPh4) |
| Formula | C48 H62 B Cl N4 Ni O3 |
| Calculated formula | C48 H62 B Cl N4 Ni O3 |
| SMILES | [Ni]123(Cl)[N](CC4OC[C@@H]([N]2=4)C(C)(C)C)(CC2OC[C@@H]([N]1=2)C(C)(C)C)CC1OC[C@@H]([N]3=1)C(C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Efficient alkane hydroxylation catalysis of nickel(ii) complexes with oxazoline donor containing tripodal tetradentate ligands. |
| Authors of publication | Terao, Ikumi; Horii, Sena; Nakazawa, Jun; Okamura, Masaya; Hikichi, Shiro |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 18 |
| Pages of publication | 6108 - 6118 |
| a | 12.0793 ± 0.0006 Å |
| b | 13.4525 ± 0.0005 Å |
| c | 15.135 ± 0.0006 Å |
| α | 90° |
| β | 111.02 ± 0.002° |
| γ | 90° |
| Cell volume | 2295.73 ± 0.17 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0246 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0438 |
| Weighted residual factors for all reflections included in the refinement | 0.0443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252817 (current) | 2020-06-05 | cif/ Updating files of 7704090, 7704091, 7704092, 7704093, 7704094 Original log message: Adding full bibliography for 7704090--7704094.cif. |
7704091.cif |
| 250836 | 2020-04-16 | cif/ Adding structures of 7704090, 7704091, 7704092, 7704093, 7704094 via cif-deposit CGI script. |
7704091.cif |
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Users of the data should acknowledge the original authors of the
structural data.