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Information card for entry 7223725
Preview
| Coordinates | 7223725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H14 Cl N5 |
|---|---|
| Calculated formula | C8 H14 Cl N5 |
| SMILES | Clc1nc(nc(n1)NC(C)C)NCC |
| Title of publication | Persistence of a self-complementary N–H⋯N tape motif in chloro-s-triazine crystals: crystal structures of simazine and atrazine herbicides and their polymorphic and inclusion behaviour |
| Authors of publication | Le, Thanh; Bhadbhade, Mohan; Gao, Jiabin; Hook, James M.; Marjo, Christopher E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 6 |
| Pages of publication | 962 |
| a | 34.2012 ± 0.0019 Å |
| b | 10.3247 ± 0.0006 Å |
| c | 12.1234 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4281 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223725.cif |
| 175961 | 2016-02-05 | cif/ Updating files of 7223725, 7223726, 7223727, 7223728 Original log message: Adding full bibliography for 7223725--7223728.cif. |
7223725.cif |
| 173491 | 2016-01-05 | cif/ Adding structures of 7223725, 7223726, 7223727, 7223728 via cif-deposit CGI script. |
7223725.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.