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Information card for entry 1551825
Preview
| Coordinates | 1551825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Chlorotrinitromethane |
|---|---|
| Chemical name | 'Chlorotrinitromethane' |
| Formula | C Cl N3 O6 |
| Calculated formula | C Cl N3 O6 |
| SMILES | C(Cl)(N(=O)=O)(N(=O)=O)N(=O)=O |
| Title of publication | Chlorotrinitromethane and its exceptionally short carbon-chlorine bond |
| Authors of publication | Michael Gobel; Boris H. Tchitchanov; Jane S. Murray; Peter Politzer; Thomas M. Klapotke |
| Journal of publication | Nature Chemistry |
| Year of publication | 2009 |
| Journal volume | 1 |
| Pages of publication | 229 - 235 |
| a | 10.3347 ± 0.0005 Å |
| b | 5.7397 ± 0.0001 Å |
| c | 10.3885 ± 0.0002 Å |
| α | 90° |
| β | 106.53 ± 0.01° |
| γ | 90° |
| Cell volume | 590.76 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216446 (current) | 2019-06-21 | cif/ Adding structures of 1551825 via cif-deposit CGI script. |
1551825.cif |
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