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Information card for entry 7056440
Preview
| Coordinates | 7056440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H17 Cl N10 O |
|---|---|
| Calculated formula | C14 H17 Cl N10 O |
| SMILES | [Cl-].n1c(cccc1n1cnnc1)n1cnnc1.[nH+]1c(cccc1N)N.O |
| Title of publication | Organic matrix-induced formation of a discrete cyclic [Cl2(H2O)2]2− cluster |
| Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Garcia, Yann |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| a | 10.0312 ± 0.0007 Å |
| b | 15.7314 ± 0.0008 Å |
| c | 11.0525 ± 0.0005 Å |
| α | 90° |
| β | 96.436 ± 0.005° |
| γ | 90° |
| Cell volume | 1733.15 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1028 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198777 (current) | 2017-07-18 | cif/ Adding structures of 7056440 via cif-deposit CGI script. |
7056440.cif |
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Users of the data should acknowledge the original authors of the
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