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Information card for entry 4128300
Preview
| Coordinates | 4128300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Kavita062518 |
|---|---|
| Formula | C12 H17 Br F3 N O5 S2 |
| Calculated formula | C12 H17 Br F3 N O5 S2 |
| Title of publication | Photochemistry of 2-Nitroarenes: 2-Nitrophenyl-α-trifluoromethyl Carbinols as Synthons for Fluoroorganics. |
| Authors of publication | Belligund, Kavita; Mathew, Thomas; Hunt, Jonathan R.; Nirmalchandar, Archith; Haiges, Ralf; Dawlaty, Jahan; Prakash, G. K. Surya |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 40 |
| Pages of publication | 15921 - 15931 |
| a | 9.414 ± 0.003 Å |
| b | 9.426 ± 0.003 Å |
| c | 11.441 ± 0.004 Å |
| α | 112.364 ± 0.004° |
| β | 98.218 ± 0.004° |
| γ | 101.891 ± 0.004° |
| Cell volume | 890.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0278 |
| Residual factor for significantly intense reflections | 0.0227 |
| Weighted residual factors for significantly intense reflections | 0.0519 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221423 (current) | 2019-11-03 | cif/ Adding structures of 4128300 via cif-deposit CGI script. |
4128300.cif |
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Users of the data should acknowledge the original authors of the
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