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Information card for entry 7226071
Preview
| Coordinates | 7226071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H19 B F2 N2 |
|---|---|
| Calculated formula | C15 H19 B F2 N2 |
| SMILES | F[B]1(F)[n]2c(c(c(c2=Cc2n1c(c(c2C)C)C)C)C)C |
| Title of publication | Thionation reactions of 2-pyrrole carboxylates |
| Authors of publication | Groves, Brandon R.; Smithen, Deborah A.; Cameron, T. Stanley; Thompson, Alison |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 74 |
| Pages of publication | 69691 |
| a | 7.2351 ± 0.0006 Å |
| b | 16.6785 ± 0.0014 Å |
| c | 11.8701 ± 0.001 Å |
| α | 90° |
| β | 98.682 ± 0.004° |
| γ | 90° |
| Cell volume | 1416 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184706 (current) | 2016-07-28 | cif/ Adding structures of 7226069, 7226070, 7226071 via cif-deposit CGI script. |
7226071.cif |
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Users of the data should acknowledge the original authors of the
structural data.