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Information card for entry 7703780
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| Coordinates | 7703780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H8 B F3 O2 |
|---|---|
| Calculated formula | C16 H8 B F3 O2 |
| SMILES | Fc1c(c(F)cc(F)c1)B1Oc2c3c(O1)cccc3ccc2 |
| Title of publication | Boronic, diboronic and boric acid esters of 1,8-naphthalenediol - synthesis, structure and formation of boronium salts. |
| Authors of publication | Manankandayalage, Chamila P.; Unruh, Daniel K.; Krempner, Clemens |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 15 |
| Pages of publication | 4834 - 4842 |
| a | 14.6895 ± 0.0001 Å |
| b | 4.7207 ± 0.0001 Å |
| c | 18.1961 ± 0.0002 Å |
| α | 90° |
| β | 102.421 ± 0.001° |
| γ | 90° |
| Cell volume | 1232.27 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251653 (current) | 2020-05-05 | cif/ Updating files of 7703777, 7703778, 7703779, 7703780, 7703781, 7703782, 7703783, 7703784, 7703785, 7703786, 7703787, 7703788 Original log message: Adding full bibliography for 7703777--7703788.cif. |
7703780.cif |
| 249515 | 2020-03-19 | cif/ Adding structures of 7703777, 7703778, 7703779, 7703780, 7703781, 7703782, 7703783, 7703784, 7703785, 7703786, 7703787, 7703788 via cif-deposit CGI script. |
7703780.cif |
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Users of the data should acknowledge the original authors of the
structural data.