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Information card for entry 8104761
Preview
| Coordinates | 8104761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H19 N9 O7 S2 |
|---|---|
| Calculated formula | C12 H19 N9 O7 S2 |
| SMILES | S=C(N)[NH+]=C(N)N.c1c(N(=O)=O)c(c(cc1)C(=O)[O-])C(=O)[O-].O.S=C(N)[NH+]=C(N)N |
| Title of publication | Crystal structure of bis(amino(carbamothioylamino)methaniminium) 3-nitrophthalate monohydrate, C12H19N9O7S2 |
| Authors of publication | Wang, Peizhi; Wang, Rui; Zhang, Tingting |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 3 |
| Pages of publication | 543 - 544 |
| a | 7.3376 ± 0.0008 Å |
| b | 37.536 ± 0.004 Å |
| c | 7.7149 ± 0.0008 Å |
| α | 90° |
| β | 117.119 ± 0.001° |
| γ | 90° |
| Cell volume | 1891.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273721 (current) | 2022-03-16 | cif/ Adding structures of 8104761 via cif-deposit CGI script. |
8104761.cif |
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Users of the data should acknowledge the original authors of the
structural data.