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Information card for entry 2228379
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| Coordinates | 2228379.cif |
|---|---|
| Structure factors | 2228379.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Triethylammonium hydrogen chloranilate |
|---|---|
| Chemical name | Triethylammonium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate |
| Formula | C12 H17 Cl2 N O4 |
| Calculated formula | C12 H17 Cl2 N O4 |
| SMILES | ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.[NH+](CC)(CC)CC |
| Title of publication | Triethylammonium hydrogen chloranilate |
| Authors of publication | Gotoh, Kazuma; Maruyama, Shinpei; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3255 |
| a | 7.6404 ± 0.0005 Å |
| b | 9.5352 ± 0.0003 Å |
| c | 11.2976 ± 0.0005 Å |
| α | 99.9621 ± 0.0015° |
| β | 108.732 ± 0.003° |
| γ | 106.536 ± 0.003° |
| Cell volume | 714.84 ± 0.07 Å3 |
| Cell temperature | 180 ± 1 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228379.cif 2228379.hkl |
| 181204 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228379.cif 2228379.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2228379.cif 2228379.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228379.cif 2228379.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. | 2228379.cif 2228379.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228379.cif 2228379.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228379.cif 2228379.hkl |
| 5781 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228372, 2228373, 2228374, 2228375, 2228376, 2228377, 2228378, 2228379, 2228380, 2228381 via cif-deposit CGI script. |
2228379.cif |
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Users of the data should acknowledge the original authors of the
structural data.