Crystallography Open Database  
  
  - COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039646
Preview
| Coordinates | 7039646.cif | 
|---|---|
| Original paper (by DOI) | HTML | 
| Common name | Complex 5a | 
|---|---|
| Chemical name | Complex 5a | 
| Formula | C46 H54 B N7 Ni O | 
| Calculated formula | C46 H54 B N7 Ni O | 
| SMILES | C1(=[N](C(C)(C)C)[Ni]21[n]1c(cc(C)n1[BH](n1c(C)cc(c3ccccc3)[n]21)n1c(C)cc(c2ccccc2)n1)c1ccccc1)Cc1ccccc1.CCOCC | 
| 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 | 16.2356 ± 0.0014 Å | 
| b | 10.7693 ± 0.001 Å | 
| c | 24.309 ± 0.002 Å | 
| α | 90° | 
| β | 91.729 ± 0.004° | 
| γ | 90° | 
| Cell volume | 4248.4 ± 0.6 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 | 0.0367 | 
| Residual factor for significantly intense reflections | 0.0308 | 
| Weighted residual factors for significantly intense reflections | 0.0727 | 
| Weighted residual factors for all reflections included in the refinement | 0.0759 | 
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 | 
| 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. | 7039646.cif | 
| 183896 | 2016-06-24 | cif/ Adding structures of 7039640, 7039641, 7039642, 7039643, 7039644, 7039645, 7039646, 7039647, 7039648, 7039649 via cif-deposit CGI script. | 7039646.cif | 
          All data in the COD and the database itself are dedicated to the
          public domain and licensed under the
          
    CC0
    License
.
          Users of the data should acknowledge the original authors of the
          structural data.