Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.