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Information card for entry 4343963
Preview
| Coordinates | 4343963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H41 F3 N4 O3 P2 S |
|---|---|
| Calculated formula | C28 H41 F3 N4 O3 P2 S |
| SMILES | P12N(P(N1C(C)(C)C)[N+](=CN2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(C)(C)C.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 | 11.314 ± 0.006 Å |
| b | 15.381 ± 0.008 Å |
| c | 18.388 ± 0.01 Å |
| α | 90° |
| β | 100.801 ± 0.011° |
| γ | 90° |
| Cell volume | 3143 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 7 |
| 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
4343963.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4343963.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. |
4343963.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. |
4343963.cif |
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Users of the data should acknowledge the original authors of the
structural data.