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Information card for entry 2021131
Preview
| Coordinates | 2021131.cif |
|---|---|
| Structure factors | 2021131.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[piperazinediium [tri-μ-iodido-sodium]] |
|---|---|
| Formula | C4 H12 I3 N2 Na |
| Calculated formula | C4 H12 I3 N2 Na |
| SMILES | [I-].[I-].[Na+].[I-].[NH2+]1CC[NH2+]CC1 |
| Title of publication | Three-dimensional organic‒inorganic hybrid sodium halide perovskite: C~4~H~12~N~2~·NaI~3~ and a hydrogen-bonded supramolecular three-dimensional network in 3C~4~H~12~N~2~·NaI~4~·3I·H~2~O |
| Authors of publication | Chen, Xiao-Gang; Gao, Ji-Xing; Hua, Xiu-Ni; Liao, Wei-Qiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 9.842 ± 0.006 Å |
| b | 9.309 ± 0.006 Å |
| c | 12.538 ± 0.008 Å |
| α | 90° |
| β | 93.45 ± 0.009° |
| γ | 90° |
| Cell volume | 1146.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.1652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207944 (current) | 2018-05-23 | cif/ hkl/ Adding structures of 2021131, 2021132 via cif-deposit CGI script. |
2021131.cif 2021131.hkl |
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Users of the data should acknowledge the original authors of the
structural data.