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Information card for entry 2236066
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| Coordinates | 2236066.cif |
|---|---|
| Structure factors | 2236066.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetramethylammonium hydrogen terephthalate |
|---|---|
| Formula | C12 H17 N O4 |
| Calculated formula | C12 H17 N O4 |
| SMILES | O=C(O)c1ccc(cc1)C(=O)[O-].[N+](C)(C)(C)C |
| Title of publication | Tetramethylammonium hydrogen terephthalate |
| Authors of publication | Dolatyari, Leila; Shoghpour Bayraq, Samad; Sharifi, Sara; Ramazani, Ali; Morsali, Ali; Amiri Rudbari, Hadi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3014 - o3015 |
| a | 16.0585 ± 0.0004 Å |
| b | 9.1527 ± 0.0002 Å |
| c | 11.5866 ± 0.0003 Å |
| α | 90° |
| β | 132.915 ± 0.002° |
| γ | 90° |
| Cell volume | 1247.2 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181282 (current) | 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 2/23/60. |
2236066.cif 2236066.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. |
2236066.cif 2236066.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236066.cif 2236066.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. | 2236066.cif 2236066.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236066.cif 2236066.hkl |
| 69604 | 2012-12-21 | cif/ Adding structures of 2236066 via cif-deposit CGI script. |
2236066.cif |
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Users of the data should acknowledge the original authors of the
structural data.