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Information card for entry 4109678
Preview
| Coordinates | 4109678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H33 B Cl2 F28 N2 Ni O2 |
|---|---|
| Calculated formula | C70 H33 B Cl2 F28 N2 Ni O2 |
| SMILES | [Ni]12(OC(=CC(=[O]1)C)C)[N](=C(C(=[N]2c1c(cccc1c1cc(cc(c1)F)F)c1cc(cc(c1)F)F)C)C)c1c(cccc1c1cc(cc(c1)F)F)c1cc(cc(c1)F)F.C(Cl)Cl.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | New Nickel(II) Diimine Complexes and the Control of Polyethylene Microstructure by Catalyst Design |
| Authors of publication | Dieter Meinhard; Marcus Wegner; Georgy Kipiani; Andrew Hearley; Peter Reuter; Stefan Fischer; Othmar Marti; Bernhard Rieger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 9182 - 9191 |
| a | 13.518 ± 0.003 Å |
| b | 14.663 ± 0.003 Å |
| c | 16.499 ± 0.003 Å |
| α | 92.87 ± 0.03° |
| β | 90.92 ± 0.03° |
| γ | 94.06 ± 0.03° |
| Cell volume | 3257.4 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1031 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.777 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109678.cif |
| 178842 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/96. |
4109678.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109678.cif |
| 58455 | 2012-05-28 | cif/ Adding structures of 4109678 via cif-deposit CGI script. |
4109678.cif |
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