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Information card for entry 2238650
Preview
| Coordinates | 2238650.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[1-methoxy-2,2,2-tris(pyrazol-1-yl-κ<i>N</i>^2^)ethane]nickel(II) bis(trifluoromethanesulfonate) methanol disolvate |
|---|---|
| Formula | C28 H36 F6 N12 Ni O10 S2 |
| Calculated formula | C28 H36 F6 N12 Ni O10 S2 |
| SMILES | c1ccn2[n]1[Ni]134([n]5cccn5C2(n2ccc[n]12)COC)[n]1cccn1C(n1ccc[n]31)(n1ccc[n]41)COC.C(F)(F)(S(=O)(=O)[O-])F.CO.C(F)(F)(F)S(=O)(=O)[O-].CO |
| Title of publication | Bis[1-methoxy-2,2,2-tris(pyrazol-1-yl-κ<i>N</i>^2^)ethane]nickel(II) bis(trifluoromethanesulfonate) methanol disolvate |
| Authors of publication | Lyubartseva, Ganna; Parkin, Sean; Mallik, Uma Prasad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | m537 |
| a | 9.0025 ± 0.0002 Å |
| b | 9.5921 ± 0.0002 Å |
| c | 11.9914 ± 0.0002 Å |
| α | 105.268 ± 0.0008° |
| β | 103.48 ± 0.0008° |
| γ | 102.26 ± 0.0008° |
| Cell volume | 929.15 ± 0.03 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238650.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238650.cif |
| 89599 | 2013-11-06 | cif/ Adding structures of 2238650 via cif-deposit CGI script. |
2238650.cif |
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