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Information card for entry 7228726
Preview
| Coordinates | 7228726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 Cl2 N4 |
|---|---|
| Calculated formula | C8 H12 Cl2 N4 |
| SMILES | Clc1nc(Cl)nc(n1)NCCCCC |
| Title of publication | Controlling the distance between hydrogen-bonded chloro-s-triazine tapes: crystal engineering using N-alkyl chains and the influence of temperature |
| Authors of publication | Aldilla, Vina Rizki; Bhadbhade, Mohan; Bhattacharyya, Saroj; Kumar, Naresh; Rich, Anne M.; Marjo, Christopher |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 25.548 ± 0.005 Å |
| b | 5 ± 0.001 Å |
| c | 19.343 ± 0.004 Å |
| α | 90° |
| β | 115.3 ± 0.03° |
| γ | 90° |
| Cell volume | 2233.9 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198907 (current) | 2017-07-22 | cif/ Adding structures of 7228720, 7228721, 7228722, 7228723, 7228724, 7228725, 7228726, 7228727 via cif-deposit CGI script. |
7228726.cif |
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Users of the data should acknowledge the original authors of the
structural data.