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Information card for entry 7117035
Preview
| Coordinates | 7117035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 F3 N4 O3 P S |
|---|---|
| Calculated formula | C10 H12 F3 N4 O3 P S |
| SMILES | P1=C2N(C=CN2Cn2cc[n+](c12)C)C.O=S(=O)([O-])C(F)(F)F |
| Title of publication | Remarkably stable chelating bis-N-heterocyclic carbene adducts of phosphorus(I) cations |
| Authors of publication | Justin F. Binder; Ala'aeddeen Swidan; Martin Tang; Jennifer H. Nguyen; Charles L. B. Macdonald |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 7741 |
| a | 8.2477 ± 0.0003 Å |
| b | 8.4833 ± 0.0003 Å |
| c | 10.7821 ± 0.0004 Å |
| α | 97.866 ± 0.001° |
| β | 104.396 ± 0.001° |
| γ | 93.252 ± 0.001° |
| Cell volume | 720.59 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117035.cif |
| 180284 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70. |
7117035.cif |
| 135334 | 2015-04-23 | cif/ Adding structures of 7117033, 7117034, 7117035, 7117036, 7117037, 7117038 via cif-deposit CGI script. |
7117035.cif |
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Users of the data should acknowledge the original authors of the
structural data.