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Information card for entry 4510036
Preview
| Coordinates | 4510036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H52 N2 Ni O6 S2 |
|---|---|
| Calculated formula | C53 H52 N2 Ni O6 S2 |
| SMILES | [Ni]1234([O]=S(=O)(c5ccccc5[N]3=Cc3cccc(c3O1)C(C)(C)C)c1ccccc1)[O]=S(=O)(c1ccccc1)c1ccccc1[N]4=Cc1cccc(c1O2)C(C)(C)C.c1(ccccc1)C |
| Title of publication | Ni(II) Phenoxyiminato Olefin Polymerization Catalysis: Striking Coordinative Modulation of Hyperbranched Polymer Microstructure and Stability by a Proximate Sulfonyl Group |
| Authors of publication | Stephenson, Casey J.; McInnis, Jennifer P.; Chen, Changle; Weberski, Michael P.; Motta, Alessandro; Delferro, Massimiliano; Marks, Tobin J. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 999 |
| a | 16.4657 ± 0.0005 Å |
| b | 18.901 ± 0.0006 Å |
| c | 16.0566 ± 0.0005 Å |
| α | 90° |
| β | 112.481 ± 0.001° |
| γ | 90° |
| Cell volume | 4617.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510036.cif |
| 179647 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00. |
4510036.cif |
| 106132 | 2014-03-15 | cif/ Adding structures of 4510036 via cif-deposit CGI script. |
4510036.cif |
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Users of the data should acknowledge the original authors of the
structural data.