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Information card for entry 7713838
Preview
| Coordinates | 7713838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H27 Cl2 N5 Ni O5 |
|---|---|
| Calculated formula | C21 H27 Cl2 N5 Ni O5 |
| SMILES | [Ni]1234(Cl)[O]=C(N)c5[n]2c(C[N]3(Cc2[n]4c(ccc2)CO)Cc2[n]1c(ccc2)CO)ccc5.[Cl-].O.O |
| Title of publication | Comparative ParaCEST effect of amide and hydroxy group in divalent Cobalt and Nickel complexes of tripyridine-based ligands |
| Authors of publication | Panda, Suvam Kumar; Torres, Julia; Kremer, Carlos; Singh, Akhilesh Kumar |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 8.797 ± 0.005 Å |
| b | 11.225 ± 0.006 Å |
| c | 12.699 ± 0.007 Å |
| α | 81.911 ± 0.014° |
| β | 78.699 ± 0.014° |
| γ | 89.854 ± 0.014° |
| Cell volume | 1217 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1744 |
| Residual factor for significantly intense reflections | 0.0921 |
| Weighted residual factors for significantly intense reflections | 0.2458 |
| Weighted residual factors for all reflections included in the refinement | 0.314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285918 (current) | 2023-08-31 | cif/ Adding structures of 7713837, 7713838, 7713839, 7713840 via cif-deposit CGI script. |
7713838.cif |
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Users of the data should acknowledge the original authors of the
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