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Information card for entry 4031903
Preview
| Coordinates | 4031903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 Br4 O4 |
|---|---|
| Calculated formula | C16 H14 Br4 O4 |
| SMILES | Brc1c(OCOC)c(c2c(OCOC)c(Br)cc(Br)c2)cc(Br)c1 |
| 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 | 8.523 ± 0.0002 Å |
| b | 10.0979 ± 0.0003 Å |
| c | 12.3744 ± 0.0003 Å |
| α | 67.425 ± 0.001° |
| β | 86.163 ± 0.001° |
| γ | 69.144 ± 0.001° |
| Cell volume | 915.95 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0208 |
| Residual factor for significantly intense reflections | 0.0178 |
| Weighted residual factors for significantly intense reflections | 0.0433 |
| Weighted residual factors for all reflections included in the refinement | 0.0442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4031903.cif |
| 177240 | 2016-03-04 | cif/ Adding structures of 4031903 via cif-deposit CGI script. |
4031903.cif |
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Users of the data should acknowledge the original authors of the
structural data.