Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300731
Preview
Coordinates | 2300731.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H16 Co F6 N4 O4 S2 |
---|---|
Calculated formula | C16 H16 Co F6 N4 O4 S2 |
Title of publication | Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>. |
Authors of publication | Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael |
Journal of publication | Journal of applied crystallography |
Year of publication | 2024 |
Journal volume | 57 |
Journal issue | Pt 1 |
Pages of publication | 161 - 174 |
a | 7.9999 ± 0.0002 Å |
b | 9.3718 ± 0.0003 Å |
c | 14.7362 ± 0.0005 Å |
α | 82.625 ± 0.001° |
β | 81.527 ± 0.001° |
γ | 81.726 ± 0.001° |
Cell volume | 1074.89 ± 0.06 Å3 |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0407 |
Residual factor for significantly intense reflections | 0.0309 |
Weighted residual factors for significantly intense reflections | 0.0766 |
Weighted residual factors for all reflections included in the refinement | 0.0818 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0443 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
290340 (current) | 2024-03-05 | cif/ Updating files of 2300730, 2300731, 2300732, 2300733 Original log message: Adding full bibliography for 2300730--2300733.cif. |
2300731.cif |
289675 | 2024-02-05 | cif/ Adding structures of 2300731 via cif-deposit CGI script. |
2300731.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.