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Information card for entry 4343960
Preview
| Coordinates | 4343960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H11 F5 N2 O3 S |
|---|---|
| Calculated formula | C14 H11 F5 N2 O3 S |
| SMILES | Fc1ccc([NH+]=CNc2ccc(F)cc2)cc1.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study. |
| Authors of publication | Roth, Torsten; Vasilenko, Vladislav; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 15 |
| Pages of publication | 7636 - 7644 |
| a | 8.541 ± 0.004 Å |
| b | 8.929 ± 0.003 Å |
| c | 11.603 ± 0.005 Å |
| α | 98.045 ± 0.009° |
| β | 105.615 ± 0.006° |
| γ | 111.101 ± 0.008° |
| Cell volume | 767 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4343960.cif |
| 160492 | 2015-10-06 | cif/ Updating files of 4343960, 4343961, 4343962, 4343963, 4343964, 4343965, 4343966, 4343967, 4343968, 4343969, 4343970 Original log message: Adding full bibliography for 4343960--4343970.cif. |
4343960.cif |
| 152132 | 2015-07-17 | cif/ Adding structures of 4343960, 4343961, 4343962, 4343963, 4343964, 4343965, 4343966, 4343967, 4343968, 4343969, 4343970 via cif-deposit CGI script. |
4343960.cif |
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Users of the data should acknowledge the original authors of the
structural data.