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Information card for entry 2231437
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| Coordinates | 2231437.cif |
|---|---|
| Structure factors | 2231437.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>t</i>-butylaminium hydrogen 4,5-dichlorophthalate |
|---|---|
| Chemical name | <i>tert</i>-Butylaminium 2-carboxy-4,5-dichlorobenzoate |
| Formula | C12 H15 Cl2 N O4 |
| Calculated formula | C12 H15 Cl2 N O4 |
| SMILES | Clc1c(Cl)cc(c(c1)C(=O)[O-])C(=O)O.[NH3+]C(C)(C)C |
| Title of publication | <i>tert</i>-Butylaminium 2-carboxy-4,5-dichlorobenzoate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2461 |
| a | 6.1778 ± 0.0002 Å |
| b | 12.7158 ± 0.0004 Å |
| c | 17.7125 ± 0.0007 Å |
| α | 90° |
| β | 96.784 ± 0.004° |
| γ | 90° |
| Cell volume | 1381.68 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.904 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231437.cif 2231437.hkl |
| 181236 | 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 2/23/14. |
2231437.cif 2231437.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231437.cif 2231437.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231437.cif 2231437.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. | 2231437.cif 2231437.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231437.cif 2231437.hkl |
| 27562 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231437 via cif-deposit CGI script. |
2231437.cif |
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Users of the data should acknowledge the original authors of the
structural data.