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Information card for entry 2108840
Preview
| Coordinates | 2108840.cif |
|---|---|
| Structure factors | 2108840.hkl |
| Original paper (by DOI) | HTML |
| Formula | C8 H12 Br5 Cr N4 |
|---|---|
| Calculated formula | C8 H12 Br5 Cr N4 |
| SMILES | Br[Cr]([N]#CC)([N]#CC)([N]#CC)([N]#CC)Br.[Br-](Br)Br |
| Title of publication | Crystal growth and physical properties of an antiferromagnetic molecule: <i>trans</i>-dibromidotetrakis(acetonitrile)chromium(III) tribromide, [CrBr~2~(NCCH~3~)~4~](Br~3~) |
| Authors of publication | Dissanayaka Mudiyanselage, Ranuri S.; Kong, Tai; Xie, Weiwei |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| a | 14.7 ± 0.007 Å |
| b | 10.319 ± 0.005 Å |
| c | 6.308 ± 0.003 Å |
| α | 90° |
| β | 103.685 ± 0.011° |
| γ | 90° |
| Cell volume | 929.7 ± 0.8 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0811 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267780 (current) | 2021-07-28 | cif/ hkl/ Adding structures of 2108840 via cif-deposit CGI script. |
2108840.cif 2108840.hkl |
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