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Information card for entry 2018133
Preview
| Coordinates | 2018133.cif |
|---|---|
| Structure factors | 2018133.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(2-amino-3-methylpyridin-1-ium) 3,4,5,6-tetrachlorophthalate‒ 3,4,5,6-tetrachlorophthalic acid (1/1) |
|---|---|
| Formula | C28 H20 Cl8 N4 O8 |
| Calculated formula | C28 H20 Cl8 N4 O8 |
| SMILES | c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)[O-])C(=O)[O-].c1(c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)O)C(=O)O.c1(c(ccc[nH+]1)C)N.c1(c(ccc[nH+]1)C)N |
| Title of publication | Two hydration products of 3,4,5,6-tetrachloro-<i>N</i>-(methyl-2-pyridyl)phthalmic acids |
| Authors of publication | Waddell, Paul G.; Hulse, Jeremy O. S.; Cole, Jacqueline M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o255 - o258 |
| a | 8.6972 ± 0.0017 Å |
| b | 13.762 ± 0.003 Å |
| c | 15.381 ± 0.003 Å |
| α | 69.388 ± 0.009° |
| β | 75.342 ± 0.01° |
| γ | 72.618 ± 0.001° |
| Cell volume | 1621.7 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018133.cif 2018133.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018133.cif 2018133.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018133.cif 2018133.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. | 2018133.cif 2018133.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018133.cif 2018133.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018133.cif 2018133.hkl |
| 22950 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018132, 2018133 via cif-deposit CGI script. |
2018133.cif |
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Users of the data should acknowledge the original authors of the
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