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Information card for entry 2105072
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| Coordinates | 2105072.cif |
|---|---|
| Structure factors | 2105072.hkl |
| Original IUCr paper | HTML |
| Chemical name | pyridinium chlorochromate |
|---|---|
| Formula | C5 H6 Cl Cr N O3 |
| Calculated formula | C5 H6 Cl Cr N O3 |
| SMILES | [Cr](Cl)(=O)(=O)=O.[nH+]1ccccc1 |
| Title of publication | Structures and phase transitions in a new ferroelectric ‒ pyridinium chlorochromate ‒ studied by X-ray diffraction, DSC and dielectric methods |
| Authors of publication | Małuszyńska, Hanna; Czarnecki, Piotr; Czarnecka, Anna; Pajak, Zdzisław |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | 128 - 136 |
| a | 7.3539 ± 0.0003 Å |
| b | 8.4985 ± 0.0003 Å |
| c | 12.9706 ± 0.0006 Å |
| α | 90° |
| β | 95.481 ± 0.003° |
| γ | 90° |
| Cell volume | 806.92 ± 0.06 Å3 |
| Cell temperature | 120 ± 0.2 K |
| Ambient diffraction temperature | 120 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0612 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180909 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105072.cif 2105072.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105072.cif 2105072.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105072.cif 2105072.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2105072.cif 2105072.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105072.cif 2105072.hkl |
| 55416 | 2012-05-05 | cif/ Adding structures of 2105069, 2105070, 2105071, 2105072 via cif-deposit CGI script. |
2105072.cif |
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Users of the data should acknowledge the original authors of the
structural data.