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Information card for entry 2021995
Preview
| Coordinates | 2021995.cif |
|---|---|
| Structure factors | 2021995.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2,2'-{[(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)]bis(methylene)}bis(1<i>H</i>-benzimidazol-3-ium)) tetrachloride heptahydrate |
|---|---|
| Formula | C38 H45.75 Cl6.04 N18 O7.93 |
| Calculated formula | C38 H45.752 Cl6.038 N18 O7.938 |
| 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 | 12.8675 ± 0.0004 Å |
| b | 14.1487 ± 0.0005 Å |
| c | 16.5184 ± 0.0006 Å |
| α | 75.57 ± 0.003° |
| β | 78.737 ± 0.003° |
| γ | 64.33 ± 0.003° |
| Cell volume | 2611.81 ± 0.17 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0888 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249179 (current) | 2020-03-07 | cif/ hkl/ Adding structures of 2021994, 2021995 via cif-deposit CGI script. |
2021995.cif 2021995.hkl |
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Users of the data should acknowledge the original authors of the
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