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Information card for entry 2231491
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| Coordinates | 2231491.cif |
|---|---|
| Structure factors | 2231491.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Trimethylpyridinium 4-nitrobenzoate‒4-nitrobenzoic acid (1/1) |
|---|---|
| Formula | C22 H21 N3 O8 |
| Calculated formula | C22 H21 N3 O8 |
| SMILES | [nH+]1c(cc(cc1C)C)C.O=N(=O)c1ccc(cc1)C(=O)O.O=N(=O)c1ccc(cc1)C(=O)[O-] |
| Title of publication | 2,4,6-Trimethylpyridinium 4-nitrobenzoate‒4-nitrobenzoic acid (1/1) |
| Authors of publication | Abbasi, Muhammad Athar; Nazir, Kenneth; Akkurt, Mehmet; Aziz-ur-Rehman; Khan, Islam Ullah; Mustafa, Ghulam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2375 |
| a | 14.4061 ± 0.0015 Å |
| b | 8.4461 ± 0.001 Å |
| c | 36.787 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4476.1 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1402 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.794 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231491.cif 2231491.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. |
2231491.cif 2231491.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231491.cif 2231491.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. | 2231491.cif 2231491.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231491.cif 2231491.hkl |
| 27620 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231491 via cif-deposit CGI script. |
2231491.cif |
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Users of the data should acknowledge the original authors of the
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