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Information card for entry 4031902
Preview
| Coordinates | 4031902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 I2 O4 |
|---|---|
| Calculated formula | C16 H16 I2 O4 |
| SMILES | Ic1c(OCOC)c(c2c(OCOC)c(I)ccc2)ccc1 |
| Title of publication | Antenna Biphenols: Development of Extended Wavelength Chiroptical Reporters. |
| Authors of publication | Bentley, Keith W.; Joyce, Leo A.; Sherer, Edward C.; Sheng, Huaming; Wolf, Christian; Welch, Christopher J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 1185 - 1191 |
| a | 15.0063 ± 0.0014 Å |
| b | 18.8148 ± 0.0017 Å |
| c | 19.7847 ± 0.0017 Å |
| α | 81.121 ± 0.004° |
| β | 75.859 ± 0.004° |
| γ | 71.583 ± 0.004° |
| Cell volume | 5121.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1521 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031902.cif |
| 177239 | 2016-03-04 | cif/ Adding structures of 4031902 via cif-deposit CGI script. |
4031902.cif |
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Users of the data should acknowledge the original authors of the
structural data.