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Information card for entry 8104715
Preview
| Coordinates | 8104715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H12 N6 O4 |
|---|---|
| Calculated formula | C6 H12 N6 O4 |
| SMILES | O=N(=O)[O-].O.[nH]1cccc1/C=N/[NH+]=C(N)N |
| Title of publication | Crystal structure of (E)-(2-((1H-pyrrol-2-yl)methylene)hydrazineyl)(amino)methaniminium nitrate monohydrate, C6H12N6O4 |
| Authors of publication | Jin, Ze-Sen; Liu, Xiao-jing; Li, Zhuang-Yu; Liu, E.; Jian, Fang-fang; Liang, Tongling |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 797 - 798 |
| a | 7.3652 ± 0.0003 Å |
| b | 16.8683 ± 0.0007 Å |
| c | 8.3779 ± 0.0003 Å |
| α | 90° |
| β | 101.525 ± 0.004° |
| γ | 90° |
| Cell volume | 1019.87 ± 0.07 Å3 |
| Cell temperature | 170 ± 0.1 K |
| Ambient diffraction temperature | 170 ± 0.1 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0265 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273592 (current) | 2022-03-10 | cif/ Adding structures of 8104715 via cif-deposit CGI script. |
8104715.cif |
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Users of the data should acknowledge the original authors of the
structural data.