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Information card for entry 4129335
Preview
| Coordinates | 4129335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H10 B Cl F N O3 |
|---|---|
| Calculated formula | C16 H10 B Cl F N O3 |
| SMILES | Clc1ccc(C(=O)[B]2(F)[O]=n3c4c(O2)cccc4ccc3)cc1 |
| Title of publication | Synthesis of chemically and configurationally stable monofluoro acylboronates: effect of ligand structure on their formation, properties, and reactivities. |
| Authors of publication | Noda, Hidetoshi; Bode, Jeffrey W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 11 |
| Pages of publication | 3958 - 3966 |
| a | 7.4065 ± 0.0015 Å |
| b | 8.0566 ± 0.0017 Å |
| c | 13.665 ± 0.003 Å |
| α | 75.314 ± 0.004° |
| β | 82.752 ± 0.003° |
| γ | 63.733 ± 0.004° |
| Cell volume | 707.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1035 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4129335.cif |
| 240070 | 2019-11-25 | cif/ Adding structures of 4129335 via cif-deposit CGI script. |
4129335.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.