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Information card for entry 4032943
Preview
| Coordinates | 4032943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H8 B Cl F2 N2 O2 |
|---|---|
| Calculated formula | C11 H8 B Cl F2 N2 O2 |
| SMILES | ClC1=C(O[B](F)(F)[O]=C1c1[nH]ccc1)c1[nH]ccc1 |
| Title of publication | H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes. |
| Authors of publication | Sasano, Yoshifumi; Sato, Ryuma; Shigeta, Yasuteru; Yasuda, Nobuhiro; Maeda, Hiromitsu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 20 |
| Pages of publication | 11166 - 11172 |
| a | 13.986 ± 0.005 Å |
| b | 4.9867 ± 0.0017 Å |
| c | 18.623 ± 0.008 Å |
| α | 90° |
| β | 111.799 ± 0.005° |
| γ | 90° |
| Cell volume | 1206 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1208 |
| Residual factor for significantly intense reflections | 0.0872 |
| Weighted residual factors for significantly intense reflections | 0.2246 |
| Weighted residual factors for all reflections included in the refinement | 0.2622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.7824 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4032943.cif |
| 202716 | 2017-11-07 | cif/ Updating files of 4032943, 4032944, 4032945, 4032946, 4032947, 4032948, 4032949 Original log message: Adding full bibliography for 4032943--4032949.cif. |
4032943.cif |
| 201826 | 2017-10-07 | cif/ Adding structures of 4032943, 4032944, 4032945, 4032946, 4032947, 4032948, 4032949 via cif-deposit CGI script. |
4032943.cif |
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Users of the data should acknowledge the original authors of the
structural data.