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Information card for entry 2233127
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| Coordinates | 2233127.cif |
|---|---|
| Structure factors | 2233127.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Aminopyridinium 2-methoxycarbonyl-4,6-dinitrophenolate |
|---|---|
| Formula | C13 H12 N4 O7 |
| Calculated formula | C13 H12 N4 O7 |
| SMILES | c1(cccc[nH+]1)N.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)C(=O)OC |
| Title of publication | 2-Aminopyridinium 2-methoxycarbonyl-4,6-dinitrophenolate |
| Authors of publication | Wu, Dong-Liang; Xiao, Zi-Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o124 - o125 |
| a | 7.4088 ± 0.0003 Å |
| b | 19.1779 ± 0.0006 Å |
| c | 9.9784 ± 0.0004 Å |
| α | 90° |
| β | 98.2825 ± 0.0015° |
| γ | 90° |
| Cell volume | 1403 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (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 2/23/31. |
2233127.cif 2233127.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. |
2233127.cif 2233127.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233127.cif 2233127.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. | 2233127.cif 2233127.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233127.cif 2233127.hkl |
| 32183 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233127 via cif-deposit CGI script. |
2233127.cif |
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Users of the data should acknowledge the original authors of the
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