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Information card for entry 7039645
Preview
| Coordinates | 7039645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Complex 4 |
|---|---|
| Chemical name | Complex 4 |
| Formula | C46 H46 B N7 Ni S2 |
| Calculated formula | C46 H46 B N7 Ni S2 |
| SMILES | C1(=[N](C)[Ni]23([n]4c(cc(C)n4[BH](n4c(C)cc(c5ccccc5)[n]24)n2c(C)cc(c4ccccc4)[n]32)c2ccccc2)S1)SCc1ccccc1.Cc1ccccc1 |
| Title of publication | Activation of heteroallenes by coordinatively unsaturated nickel(ii) alkyl complexes supported by the hydrotris(3-phenyl-5-methyl)pyrazolyl borate (Tp(Ph,Me)) ligand. |
| Authors of publication | Abubekerov, Mark; Eymann, Léonard Y M; Gianetti, Thomas L.; Arnold, John |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 37 |
| Pages of publication | 14581 - 14590 |
| a | 12.961 ± 0.0018 Å |
| b | 20.401 ± 0.003 Å |
| c | 16.044 ± 0.002 Å |
| α | 90° |
| β | 92.244 ± 0.002° |
| γ | 90° |
| Cell volume | 4239.1 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187144 (current) | 2016-10-08 | cif/ Updating files of 7039640, 7039641, 7039642, 7039643, 7039644, 7039645, 7039646, 7039647, 7039648, 7039649 Original log message: Adding full bibliography for 7039640--7039649.cif. |
7039645.cif |
| 183896 | 2016-06-24 | cif/ Adding structures of 7039640, 7039641, 7039642, 7039643, 7039644, 7039645, 7039646, 7039647, 7039648, 7039649 via cif-deposit CGI script. |
7039645.cif |
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Users of the data should acknowledge the original authors of the
structural data.