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Information card for entry 2229494
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| Coordinates | 2229494.cif |
|---|---|
| Structure factors | 2229494.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-6-methylpyridinium 4-nitrobenzoate |
|---|---|
| Formula | C13 H13 N3 O4 |
| Calculated formula | C13 H13 N3 O4 |
| SMILES | [nH+]1c(cccc1N)C.N(=O)(=O)c1ccc(cc1)C(=O)[O-] |
| Title of publication | 2-Amino-6-methylpyridinium 4-nitrobenzoate |
| Authors of publication | Dai, Wei-Min; Zhou, He; Hu, Yi-Qiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o578 |
| a | 8.0487 ± 0.0011 Å |
| b | 6.7247 ± 0.0009 Å |
| c | 12.7467 ± 0.0017 Å |
| α | 90° |
| β | 101.802 ± 0.007° |
| γ | 90° |
| Cell volume | 675.33 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181215 (current) | 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 2/22/94. |
2229494.cif 2229494.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229494.cif 2229494.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229494.cif 2229494.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. | 2229494.cif 2229494.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229494.cif 2229494.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229494.cif 2229494.hkl |
| 17552 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229494 via cif-deposit CGI script. |
2229494.cif |
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Users of the data should acknowledge the original authors of the
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