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Information card for entry 4124462
Preview
| Coordinates | 4124462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H20 F9 I2 N5 O6 S2 |
|---|---|
| Calculated formula | C27 H20 F9 I2 N5 O6 S2 |
| Title of publication | Cationic Multidentate Halogen-Bond Donors in Halide Abstraction Organocatalysis: Catalyst Optimization by Preorganization. |
| Authors of publication | Jungbauer, Stefan H.; Huber, Stefan M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 37 |
| Pages of publication | 12110 - 12120 |
| a | 13.9182 ± 0.0015 Å |
| b | 12.7231 ± 0.001 Å |
| c | 20.513 ± 0.002 Å |
| α | 90° |
| β | 93.713 ± 0.014° |
| γ | 90° |
| Cell volume | 3624.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.858 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4124462.cif |
| 160537 | 2015-10-06 | cif/ Updating files of 4124460, 4124461, 4124462 Original log message: Adding full bibliography for 4124460--4124462.cif. |
4124462.cif |
| 155850 | 2015-09-11 | cif/ Adding structures of 4124462 via cif-deposit CGI script. |
4124462.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.