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Information card for entry 2021994
Preview
| Coordinates | 2021994.cif |
|---|---|
| Structure factors | 2021994.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]methyl}-1<i>H</i>-benzimidazol-3-ium chloride |
|---|---|
| Formula | C11 H9 Cl3 N6 |
| Calculated formula | C11 H9 Cl3 N6 |
| SMILES | Clc1nc(NCc2[nH]c3ccccc3[nH+]2)nc(Cl)n1.[Cl-] |
| Title of publication | Synthesis and crystallographic studies of two new 1,3,5-triazines |
| Authors of publication | Patricio-Rangel, Emmanuel Blas; Tlahuextl, Margarita; Tlahuext, Hugo; Tapia-Benavides, Antonio Rafael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| a | 8.1958 ± 0.0005 Å |
| b | 8.4184 ± 0.0005 Å |
| c | 10.5965 ± 0.0006 Å |
| α | 97.006 ± 0.005° |
| β | 104.543 ± 0.005° |
| γ | 91.138 ± 0.005° |
| Cell volume | 701.43 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249179 (current) | 2020-03-07 | cif/ hkl/ Adding structures of 2021994, 2021995 via cif-deposit CGI script. |
2021994.cif 2021994.hkl |
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Users of the data should acknowledge the original authors of the
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