Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519444
Preview
| Coordinates | 4519444.cif |
|---|---|
| Structure factors | 4519444.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | dibenzo[b,d]thiophene:dibenzo[b,d]furan 0.79:0.21 |
|---|---|
| Formula | C12 H8 O0.21 S0.79 |
| Calculated formula | C12 H8 O0.206 S0.794 |
| Title of publication | Seeking Rules Governing Mixed Molecular Crystallization |
| Authors of publication | Norbert M. Villeneuve; Joshua Dickman; Thierry Maris; Graeme M. Day; James D. Wuest |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2023 |
| Journal volume | 23 |
| Pages of publication | 273 - 288 |
| a | 8.0114 ± 0.0007 Å |
| b | 18.8298 ± 0.0016 Å |
| c | 5.8063 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 875.9 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280100 (current) | 2023-01-04 | cif/ hkl/ Adding structures of 4519444 via cif-deposit CGI script. |
4519444.cif 4519444.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.