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Information card for entry 1569096
Preview
| Coordinates | 1569096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | MR-320 |
|---|---|
| Formula | C18 H34 N6 S2 Si |
| Calculated formula | C18 H34 N6 S2 Si |
| SMILES | S=C1N(C([Si](N(CC)CC)(N(CC)CC)C2N(C(=S)N(C=2)C)C)=CN1C)C |
| a | 8.946 ± 0.0002 Å |
| b | 17.5161 ± 0.0005 Å |
| c | 15.1931 ± 0.0004 Å |
| α | 90° |
| β | 105.072 ± 0.002° |
| γ | 90° |
| Cell volume | 2298.85 ± 0.11 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283668 (current) | 2023-05-11 | cif/ Adding structures of 1569096, 1569097, 1569098, 1569099, 1569100, 1569101 via cif-deposit CGI script. |
1569096.cif |
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Users of the data should acknowledge the original authors of the
structural data.