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Information card for entry 7128150
Preview
| Coordinates | 7128150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H24 Cl7 N |
|---|---|
| Calculated formula | C10 H24 Cl7 N |
| SMILES | [Cl-].ClCl.ClCl.ClCl.[N+](CCC)(CCC)(CCC)C |
| Title of publication | Non-classical polyinterhalides of chlorine monofluoride: experimental and theoretical characterization of [F(ClF)<sub>3</sub>]<sup/>. |
| Authors of publication | Pröhm, Patrick; Schwarze, Nico; Müller, Carsten; Steinhauer, Simon; Beckers, Helmut; Rupf, Susanne M.; Riedel, Sebastian |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 39 |
| Pages of publication | 4843 - 4846 |
| a | 9.2183 ± 0.0006 Å |
| b | 9.6315 ± 0.0006 Å |
| c | 11.5543 ± 0.0008 Å |
| α | 67.512 ± 0.002° |
| β | 88.551 ± 0.002° |
| γ | 89.108 ± 0.002° |
| Cell volume | 947.53 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128150.cif |
| 265872 | 2021-06-05 | cif/ Updating files of 7128150, 7128151 Original log message: Adding full bibliography for 7128150--7128151.cif. |
7128150.cif |
| 263957 | 2021-04-08 | cif/ Adding structures of 7128150, 7128151 via cif-deposit CGI script. |
7128150.cif |
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Users of the data should acknowledge the original authors of the
structural data.