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Information card for entry 2019146
Preview
| Coordinates | 2019146.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | {1-[Bis(4-carboxy-3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-3,5-dimethyl-\ 1<i>H</i>-pyrazole-4-carboxylato}sodium dihydrate |
|---|---|
| Formula | C19 H25 N6 Na O8 |
| Calculated formula | C19 H25 N6 Na O8 |
| SMILES | C(n1nc(C)c(c1C)C(=O)O)(n1nc(C)c(c1C)C(=O)[O-])n1nc(C)c(c1C)C(=O)O.[Na+].O.O |
| Title of publication | A tris(pyrazol-1-yl)methane bearing carboxylic acid groups at position 4: {1-[bis(4-carboxy-3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-3,5-dimethyl-1<i>H</i>-pyrazole-4-carboxylato}sodium dihydrate |
| Authors of publication | Alkorta, Ibon; Elguero, José; García, María Ángeles; López, Concepción; Claramunt, Rosa M.; Andrade, Gabriel A.; Yap, Glenn P. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 972 - 976 |
| a | 9.2589 ± 0.0009 Å |
| b | 16.163 ± 0.0014 Å |
| c | 16.8728 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2525 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1984 |
| Residual factor for significantly intense reflections | 0.1358 |
| Weighted residual factors for significantly intense reflections | 0.3387 |
| Weighted residual factors for all reflections included in the refinement | 0.3809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.449 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019146.cif |
| 88732 | 2013-10-02 | cif/ Adding structures of 2019146 via cif-deposit CGI script. |
2019146.cif |
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Users of the data should acknowledge the original authors of the
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