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Information card for entry 1564303
Preview
| Coordinates | 1564303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H N5 Ni S4 |
|---|---|
| Calculated formula | C14 N5 Ni S4 |
| SMILES | C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.C1[N+](CC=C1)(C)C |
| Title of publication | Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System |
| Authors of publication | Qian, Yin; Yao, Wan-Wan; Shao, Dong-Sheng; Zhang, Jin; Ren, Xiao-Ming |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2021 |
| a | 15.054 ± 0.003 Å |
| b | 7.0712 ± 0.0012 Å |
| c | 18.941 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2016.3 ± 0.7 Å3 |
| Cell temperature | 353.15 K |
| Ambient diffraction temperature | 353.15 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.3065 |
| Residual factor for significantly intense reflections | 0.1049 |
| Weighted residual factors for significantly intense reflections | 0.2042 |
| Weighted residual factors for all reflections included in the refinement | 0.2965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267874 (current) | 2021-08-01 | cif/ Adding structures of 1564303 via cif-deposit CGI script. |
1564303.cif |
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