Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022508
Preview
Coordinates | 2022508.cif |
---|---|
Structure factors | 2022508.hkl |
Original IUCr paper | HTML |
Chemical name | 3-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1,1-difluoro-1<i>H</i>-pyrido[1,2-<i>c</i>][1,3,5,2]oxadiazaborinin-9-ium-1-uide |
---|---|
Formula | C18 H18 B F2 N3 O |
Calculated formula | C18 H18 B F2 N3 O |
SMILES | [B]1(OC(=Nc2cccc[n]12)/C=C/C=C/c1ccc(cc1)N(C)C)(F)F |
Title of publication | Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates |
Authors of publication | Ośmiałowski, Borys; Dziuk, Błażej; Ejsmont, Krzysztof; Checińska, Lilianna; Dobrzańska, Liliana |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 12 |
Pages of publication | 807 - 813 |
a | 8.1445 ± 0.0003 Å |
b | 8.2758 ± 0.0003 Å |
c | 12.7398 ± 0.0006 Å |
α | 93.518 ± 0.004° |
β | 105.066 ± 0.004° |
γ | 95.613 ± 0.003° |
Cell volume | 821.83 ± 0.06 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0719 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1357 |
Weighted residual factors for all reflections included in the refinement | 0.153 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
271882 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2022507, 2022508 via cif-deposit CGI script. |
2022508.cif 2022508.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.