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Information card for entry 2238524
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| Coordinates | 2238524.cif |
|---|---|
| Structure factors | 2238524.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis(triethylammonium) chloranilate |
|---|---|
| Chemical name | Bis(triethylammonium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate |
| Formula | C18 H32 Cl2 N2 O4 |
| Calculated formula | C18 H32 Cl2 N2 O4 |
| SMILES | C1([O-])=C(Cl)C(=O)C([O-])=C(C1=O)Cl.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC |
| Title of publication | Bis(triethylammonium) chloranilate |
| Authors of publication | Gotoh, Kazuma; Maruyama, Shinpei; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1400 |
| a | 7.7347 ± 0.0005 Å |
| b | 8.5151 ± 0.0008 Å |
| c | 9.3913 ± 0.0007 Å |
| α | 64.388 ± 0.004° |
| β | 68.435 ± 0.003° |
| γ | 79.06 ± 0.005° |
| Cell volume | 518.36 ± 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238524.cif 2238524.hkl |
| 181307 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238524.cif 2238524.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. |
2238524.cif 2238524.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238524.cif 2238524.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238524.cif 2238524.hkl |
| 88663 | 2013-10-02 | cif/ Adding structures of 2238524 via cif-deposit CGI script. |
2238524.cif |
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Users of the data should acknowledge the original authors of the
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