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Information card for entry 4343961
Preview
| Coordinates | 4343961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H25 F3 N2 O3 S |
|---|---|
| Calculated formula | C20 H25 F3 N2 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[NH+](=CNc1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| 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 | 9.07647 ± 0.00017 Å |
| b | 15.1715 ± 0.0002 Å |
| c | 15.545 ± 0.0006 Å |
| α | 87.363 ± 0.002° |
| β | 83.254 ± 0.002° |
| γ | 86.9177 ± 0.0014° |
| Cell volume | 2121.01 ± 0.1 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0549 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4343961.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. |
4343961.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. |
4343961.cif |
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Users of the data should acknowledge the original authors of the
structural data.