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Information card for entry 2241497
Preview
| Coordinates | 2241497.cif |
|---|---|
| Structure factors | 2241497.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | {6,6'-Dibenzoyl-4,4'-di-<i>tert</i>-butyl-2,2'-[(ethane-1,2-diyl)dinitrilobis(phenylmethanylylidene)]diphenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}nickel(II) |
|---|---|
| Formula | C50 H46 N2 Ni O4 |
| Calculated formula | C50 H46 N2 Ni O4 |
| Title of publication | Crystal structure of {6,6'-dibenzoyl-4,4'-di-<i>tert</i>-butyl-2,2'-[(ethane-1,2-diyl)dinitrilobis(phenylmethanylylidene)]diphenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}nickel(II) |
| Authors of publication | Gupta, Abhishek K.; Butcher, Ray J.; Sil, Anjan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1485 - 1487 |
| a | 12.4401 ± 0.0009 Å |
| b | 16.8987 ± 0.0011 Å |
| c | 21.5185 ± 0.0012 Å |
| α | 100.843 ± 0.005° |
| β | 100.029 ± 0.006° |
| γ | 99.89 ± 0.006° |
| Cell volume | 4276.1 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1228 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1578 |
| Weighted residual factors for all reflections included in the refinement | 0.2076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241497.cif 2241497.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241497.cif 2241497.hkl |
| 174748 | 2016-01-22 | cif/ hkl/ Adding structures of 2241497 via cif-deposit CGI script. |
2241497.cif 2241497.hkl |
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Users of the data should acknowledge the original authors of the
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