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Information card for entry 1560105
Preview
| Coordinates | 1560105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | guanidinium thiocyanate |
|---|---|
| Formula | C2 H6 N4 S |
| Calculated formula | C2 H6 N4 S |
| SMILES | [S-]C#N.NC(=[NH2+])N |
| Title of publication | Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]} |
| Authors of publication | Lee, Jie Yie; Ling, Sanliang; Argent, Stephen P.; Senn, Mark S.; Cañadillas-Delgado, Laura; Cliffe, Matthew J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 3516 - 3525 |
| a | 6.9352 ± 0.0006 Å |
| b | 7.0096 ± 0.0005 Å |
| c | 12.3675 ± 0.0007 Å |
| α | 90.894 ± 0.005° |
| β | 104.311 ± 0.007° |
| γ | 101.787 ± 0.007° |
| Cell volume | 568.89 ± 0.08 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0984 |
| Residual factor for significantly intense reflections | 0.0898 |
| Weighted residual factors for significantly intense reflections | 0.2571 |
| Weighted residual factors for all reflections included in the refinement | 0.2627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560105.cif |
| 263673 | 2021-04-05 | cif/ Updating files of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 Original log message: Adding full bibliography for 1560103--1560109.cif. |
1560105.cif |
| 261012 | 2021-01-17 | cif/ Adding structures of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 via cif-deposit CGI script. |
1560105.cif |
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Users of the data should acknowledge the original authors of the
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