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Information card for entry 7129230
Preview
| Coordinates | 7129230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H21 B N2 O2 |
|---|---|
| Calculated formula | C27 H21 B N2 O2 |
| SMILES | B(O)(c1ccc(cc1)/C=C(\C#N)c1ccc(N(c2ccccc2)c2ccccc2)cc1)O |
| Title of publication | Chiral recognition coupled with chemometrics using boronate ensembles containing D-π-A cyanostilbenes |
| Authors of publication | Kawaguchi, Kaede; Moro, Ayana; Kojima, Soya; Kubo, Yuji |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 7.6398 ± 0.0002 Å |
| b | 9.7054 ± 0.0003 Å |
| c | 15.9804 ± 0.0005 Å |
| α | 94.283 ± 0.002° |
| β | 100.646 ± 0.001° |
| γ | 108.956 ± 0.001° |
| Cell volume | 1089.73 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270635 (current) | 2021-11-14 | cif/ Adding structures of 7129230 via cif-deposit CGI script. |
7129230.cif |
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Users of the data should acknowledge the original authors of the
structural data.