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Information card for entry 1543777
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| Coordinates | 1543777.cif |
|---|---|
| Structure factors | 1543777.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-amino-6-methylpyridinium) 3-nitrobenzene-1,2-dicarboxylate |
|---|---|
| Formula | C20 H21 N5 O6 |
| Calculated formula | C20 H21 N5 O6 |
| SMILES | c1(c(c(ccc1)C(=O)[O-])C(=O)[O-])N(=O)=O.c1(cccc([nH+]1)N)C.c1(cccc([nH+]1)N)C |
| Title of publication | Bis(2-amino-6-methylpyridinium) 3-nitrobenzene-1,2-dicarboxylate |
| Authors of publication | Sivakumar, P.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161233 |
| a | 13.5461 ± 0.0015 Å |
| b | 7.7453 ± 0.0009 Å |
| c | 19.625 ± 0.002 Å |
| α | 90° |
| β | 101.486 ± 0.004° |
| γ | 90° |
| Cell volume | 2017.8 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184867 (current) | 2016-08-05 | cif/ hkl/ Adding structures of 1543777 via cif-deposit CGI script. |
1543777.cif 1543777.hkl |
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Users of the data should acknowledge the original authors of the
structural data.