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Information card for entry 1547637
Preview
| Coordinates | 1547637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C30H32Mn2N14P2F12 |
|---|---|
| Formula | C30 H32 F12 Mn2 N14 P2 |
| Calculated formula | C30 H32 F12 Mn2 N14 P2 |
| SMILES | [Mn]1234([n]5ccccc5C=[N]1CCC[N]2=Cc1[n]3cccc1)N=N#[N][Mn]123([n]5ccccc5C=[N]1CCC[N]2=Cc1[n]3cccc1)N=N#[N]4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Exploring the Inverse Magnetocaloric Effect in Discrete MnII Dimers |
| Authors of publication | Liu, Yang; Chen, Yan-Cong; Wu, Si-Guo; Li, Quan-Wen; Chen, Wen-Bin; Liu, Jun-Liang; Tong, Ming-Liang |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 41 |
| Pages of publication | 22727 |
| a | 9.5331 ± 0.0013 Å |
| b | 16.22 ± 0.003 Å |
| c | 12.8433 ± 0.0018 Å |
| α | 90° |
| β | 94.694 ± 0.004° |
| γ | 90° |
| Cell volume | 1979.3 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547637.cif |
| 202764 | 2017-11-07 | cif/ Updating files of 1547637, 1547638 Original log message: Adding full bibliography for 1547637--1547638.cif. |
1547637.cif |
| 201855 | 2017-10-08 | cif/ Adding structures of 1547637 via cif-deposit CGI script. |
1547637.cif |
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Users of the data should acknowledge the original authors of the
structural data.