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Information card for entry 7128151
Preview
Coordinates | 7128151.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C4 H12 Cl3 F4 N |
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Calculated formula | C4 H12 Cl3 F4 N |
SMILES | ClF.ClF.ClF.[F-].[N+](C)(C)(C)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 | 11.8381 ± 0.0002 Å |
b | 10.0385 ± 0.0002 Å |
c | 9.3211 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1107.69 ± 0.04 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0204 |
Residual factor for significantly intense reflections | 0.0199 |
Weighted residual factors for significantly intense reflections | 0.0517 |
Weighted residual factors for all reflections included in the refinement | 0.0523 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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. |
7128151.cif |
265872 | 2021-06-05 | cif/ Updating files of 7128150, 7128151 Original log message: Adding full bibliography for 7128150--7128151.cif. |
7128151.cif |
263957 | 2021-04-08 | cif/ Adding structures of 7128150, 7128151 via cif-deposit CGI script. |
7128151.cif |
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Users of the data should acknowledge the original authors of the
structural data.