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Information card for entry 4106833
Preview
| Coordinates | 4106833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H28 Bi2 Cl4 I6 N4 |
|---|---|
| Calculated formula | C24 H28 Bi2 Cl4 I6 N4 |
| SMILES | c1cc(cc[n+]1C)c1cc[n+](cc1)C.I[Bi](I)([I-])([I-])I.Cl[Bi](I)(Cl)([Cl-])[Cl-].c1cc(cc[n+]1C)c1cc[n+](cc1)C |
| Title of publication | Large Spontaneous Polarization and Clear Hysteresis Loop of a Room-Temperature Hybrid Ferroelectric Based on Mixed-Halide [BiI3Cl2] Polar Chains and Methylviologen Dication |
| Authors of publication | Nicolas Leblanc; Nicolas Mercier; Leokadiya Zorina; Sergey Simonov; Pascale Auban-Senzier; Claude Pasquier |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 14924 - 14927 |
| a | 12.5278 ± 0.001 Å |
| b | 12.5278 ± 0.001 Å |
| c | 12.6511 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1985.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 104 |
| Hermann-Mauguin space group symbol | P 4 n c |
| Hall space group symbol | P 4 -2n |
| Residual factor for all reflections | 0.0789 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264242 (current) | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4106833.cif |
| 178814 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/68. |
4106833.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106833.cif |
| 53645 | 2012-04-20 | cif/ Adding structures of 4106833 via cif-deposit CGI script. |
4106833.cif |
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Users of the data should acknowledge the original authors of the
structural data.