Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116273
Preview
| Coordinates | 7116273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 F6 I2 O7 S2 |
|---|---|
| Calculated formula | C23 H16 F6 I2 O7 S2 |
| Title of publication | Formation and in situ reactions of hypervalent iodonium alkynyl triflates to form cyanocarbenes. |
| Authors of publication | Dempsey Hyatt, I. F.; Nasrallah, Daniel J.; Maxwell, Michael A.; Hairston, A Christina F; Abdalhameed, Manahil M.; Croatt, Mitchell P. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 25 |
| Pages of publication | 5287 - 5289 |
| a | 10.5549 ± 0.0009 Å |
| b | 13.6694 ± 0.0012 Å |
| c | 19.151 ± 0.0016 Å |
| α | 90° |
| β | 94.31 ± 0.001° |
| γ | 90° |
| Cell volume | 2755.3 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116273.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116273.cif |
| 134888 | 2015-04-05 | cif/ Updating files of 7116273 Original log message: Adding full bibliography for 7116273.cif. |
7116273.cif |
| 129367 | 2015-01-06 | cif/ Adding structures of 7116273 via cif-deposit CGI script. |
7116273.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.