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Information card for entry 4120612
Preview
| Coordinates | 4120612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H32 F6 N2 Si |
|---|---|
| Calculated formula | C12 H32 F6 N2 Si |
| SMILES | CC(C)[NH2+]C(C)C.F[Si](F)(F)(F)([F-])[F-].CC(C)[NH2+]C(C)C |
| Title of publication | Photocatalytic Hydrodefluorination: Facile Access to Partially Fluorinated Aromatics. |
| Authors of publication | Senaweera, Sameera M.; Singh, Anuradha; Weaver, Jimmie D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3002 |
| a | 12.3645 ± 0.0005 Å |
| b | 11.5922 ± 0.0005 Å |
| c | 12.7948 ± 0.0005 Å |
| α | 90° |
| β | 112.031 ± 0.0007° |
| γ | 90° |
| Cell volume | 1699.99 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120612.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4120612.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120612.cif |
| 106624 | 2014-03-15 | cif/ Adding structures of 4120612 via cif-deposit CGI script. |
4120612.cif |
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Users of the data should acknowledge the original authors of the
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