Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7245683
Preview
| Coordinates | 7245683.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1SeCB |
|---|---|
| Formula | C14 H11 N Se |
| Calculated formula | C14 H11 N Se |
| SMILES | c1(ccc(cc1)c1ccc(cc1)C#N)[Se]C |
| Title of publication | 4′-Alkylseleno-4-cyanobiphenyls, nSeCB: synthesis and substituent effects on the phase-transition and liquid crystalline behaviors |
| Authors of publication | Arakawa, Yuki; Shiba, Takuma; Igawa, Kazunobu; Sasaki, Shunsuke; Tsuji, Hideto |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 9.4234 ± 0.0003 Å |
| b | 14.1143 ± 0.0004 Å |
| c | 13.3244 ± 0.0004 Å |
| α | 90° |
| β | 99.951 ± 0.003° |
| γ | 90° |
| Cell volume | 1745.55 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0229 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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 |
|---|---|---|---|
| 278596 (current) | 2022-10-15 | cif/ Adding structures of 7245683 via cif-deposit CGI script. |
7245683.cif |
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.