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Information card for entry 2104714
Preview
| Coordinates | 2104714.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C6 H6 Cl N O6 |
|---|---|
| Calculated formula | C6 H6 Cl N O6 |
| SMILES | [nH+]1cccc(c1)C(=O)O.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Reversible phase transition of pyridinium-3-carboxylic acid perchlorate |
| Authors of publication | Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 3 |
| Pages of publication | 387 - 395 |
| a | 7.4564 ± 0.001 Å |
| b | 16.5261 ± 0.0018 Å |
| c | 7.1282 ± 0.0008 Å |
| α | 90° |
| β | 79.754 ± 0.004° |
| γ | 90° |
| Cell volume | 864.37 ± 0.18 Å3 |
| Cell temperature | 103 ± 5 K |
| Ambient diffraction temperature | 103 ± 5 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104714.cif |
| 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. |
2104714.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104714.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104714.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104714.cif |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2104714.cif |
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Users of the data should acknowledge the original authors of the
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