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Information card for entry 2243851
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| Coordinates | 2243851.cif |
|---|---|
| Structure factors | 2243851.hkl |
| Original IUCr paper | HTML |
| Chemical name | Formamidinium triiodide |
|---|---|
| Formula | C H5 I3 N2 |
| Calculated formula | C H5 I3 N2 |
| Title of publication | Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features |
| Authors of publication | Ordinartsev, Artem A.; Petrov, Andrey A.; Lyssenko, Konstantin A.; Petrov, Andrey V.; Goodilin, Eugene A.; Tarasov, Alexey B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| Pages of publication | 692 - 695 |
| a | 6.0767 ± 0.001 Å |
| b | 6.1886 ± 0.0011 Å |
| c | 11.727 ± 0.002 Å |
| α | 97.512 ± 0.006° |
| β | 100.345 ± 0.006° |
| γ | 99.437 ± 0.006° |
| Cell volume | 422.1 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 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 | 0.1522 |
| Residual factor for significantly intense reflections | 0.0844 |
| Weighted residual factors for significantly intense reflections | 0.1674 |
| Weighted residual factors for all reflections included in the refinement | 0.2004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266288 (current) | 2021-06-09 | cif/ hkl/ Adding structures of 2243851 via cif-deposit CGI script. |
2243851.cif 2243851.hkl |
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