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Information card for entry 7228727
Preview
| Coordinates | 7228727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H10 Cl2 N4 |
|---|---|
| Calculated formula | C7 H10 Cl2 N4 |
| SMILES | Clc1nc(Cl)nc(n1)NCCCC |
| 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 | 5.012 ± 0.001 Å |
| b | 11.794 ± 0.002 Å |
| c | 17.086 ± 0.003 Å |
| α | 86.52 ± 0.03° |
| β | 84.11 ± 0.03° |
| γ | 82.67 ± 0.03° |
| Cell volume | 995.3 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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. |
7228727.cif |
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Users of the data should acknowledge the original authors of the
structural data.