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Information card for entry 7711703
Preview
| Coordinates | 7711703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H21 N5 Ni O2 S2 |
|---|---|
| Calculated formula | C15 H21 N5 Ni O2 S2 |
| SMILES | [Ni]12([NH]3Cc4[n]1c(C[NH]2CCOCCOCC3)ccc4)(N=C=S)N=C=S |
| Title of publication | Effective tuning of magnetic anisotropy in distorted pentagonal bipyramidal Ni(II) complexes via substitution of axial coligands |
| Authors of publication | Drahoš, Bohuslav; Herchel, Radovan |
| Journal of publication | Dalton Transactions |
| Year of publication | 2022 |
| a | 8.5801 ± 0.0007 Å |
| b | 9.6096 ± 0.0007 Å |
| c | 11.395 ± 0.0008 Å |
| α | 80.387 ± 0.003° |
| β | 82.456 ± 0.003° |
| γ | 85.036 ± 0.003° |
| Cell volume | 916.31 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279048 (current) | 2022-11-08 | cif/ Adding structures of 7711703 via cif-deposit CGI script. |
7711703.cif |
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