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Information card for entry 4109677
Preview
| Coordinates | 4109677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Gosha - Name |
|---|---|
| Formula | C85 H71 B F20 N2 Ni O2 |
| Calculated formula | C85 H71 B F20 N2 Ni O2 |
| SMILES | CC1=[O][Ni]2(OC(=C1)C)[N](=C(C(C)=[N]2c1c(cccc1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)C)c1c(cccc1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.c1(c(c(c(c(c1F)F)F)F)F)[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 |
| 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 | 12.1837 ± 0.0013 Å |
| b | 28.421 ± 0.003 Å |
| c | 26.328 ± 0.003 Å |
| α | 90° |
| β | 99.123 ± 0.014° |
| γ | 90° |
| Cell volume | 9001.4 ± 1.7 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1378 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.2282 |
| Weighted residual factors for all reflections included in the refinement | 0.2601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209531 (current) | 2018-08-10 | cif/4/ Removing duplicate rows from the ATOM_TYPE loop in entries 4027882, 4063366, 4072663, 4072770, 4072771, 4074460, 4075100, 4076241, 4076242, 4076244, 4077512, 4080938, 4081765, 4082054, 4082696, 4084845, 4101406, 4101407, 4101408, 4107704, 4108487, 4109677. |
4109677.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. |
4109677.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109677.cif |
| 58454 | 2012-05-28 | cif/ Adding structures of 4109677 via cif-deposit CGI script. |
4109677.cif |
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Users of the data should acknowledge the original authors of the
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