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Information card for entry 4081089
Preview
| Coordinates | 4081089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H36 N2 |
|---|---|
| Calculated formula | C40 H36 N2 |
| SMILES | c1cc2ccccc2c(/N=C(/C(=N/c2c3c(ccc2[C@H](c2ccccc2)C)cccc3)C)C)c1[C@H](C)c1ccccc1.c1cc2ccccc2c(/N=C(/C(=N/c2c3c(ccc2[C@@H](c2ccccc2)C)cccc3)C)C)c1[C@@H](C)c1ccccc1 |
| Title of publication | Chiral Naphthyl-α-diimine Nickel(II) Catalysts Bearingsec-Phenethyl Groups: Chain-Walking Polymerization of Ethylene at High Temperature and Stereoselective Polymerization of Methyl Methacrylate at Low Temperature |
| Authors of publication | Yuan, Jianchao; Wang, Fuzhou; Xu, Weibing; Mei, Tongjian; Li, Jing; Yuan, Bingnian; Song, Fengying; Jia, Zong |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 14 |
| Pages of publication | 3960 |
| a | 18.79 ± 0.03 Å |
| b | 21.41 ± 0.03 Å |
| c | 7.767 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3125 ± 8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1154 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081089.cif |
| 178699 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/10. |
4081089.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4081089.cif |
| 87991 | 2013-08-27 | cif/ Adding structures of 4081086, 4081087, 4081088, 4081089, 4081090, 4081091 via cif-deposit CGI script. |
4081089.cif |
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Users of the data should acknowledge the original authors of the
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