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Information card for entry 2243701
Preview
| Coordinates | 2243701.cif |
|---|---|
| Structure factors | 2243701.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-amino-1<i>H</i>-pyrazol-2-ium) fumarate‒fumaric acid (1/1) 2C~3~H~6~N~3~^+^\χdotC~4~H~2~O~4~^2-^\χdotC~4~H~4~O~4~, (II). The reaction of 3-amino-1<i>H</i>-pyrazole with a dilute solution of nitric acid in methanol yields an second, orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate, C~3~H~6~N~3~^+^\χdotNO~3~^-^ |
|---|---|
| Formula | C14 H18 N6 O8 |
| Calculated formula | C14 H18 N6 O8 |
| SMILES | C(=O)(/C=C/C(=O)[O-])[O-].C(=O)(/C=C/C(=O)O)O.[nH]1[nH+]c(cc1)N.c1(cc[nH][nH+]1)N |
| Title of publication | Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate |
| Authors of publication | Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 34 - 41 |
| a | 8.541 ± 0.0004 Å |
| b | 14.0507 ± 0.0007 Å |
| c | 7.5137 ± 0.0004 Å |
| α | 90° |
| β | 98.827 ± 0.006° |
| γ | 90° |
| Cell volume | 891.02 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259830 (current) | 2020-12-12 | cif/ hkl/ Adding structures of 2243700, 2243701, 2243702 via cif-deposit CGI script. |
2243701.cif 2243701.hkl |
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