Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558455
Preview
Coordinates | 1558455.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41.5 H27 B2 Cl3 F8 I2 N4 |
---|---|
Calculated formula | C41.5004 H27 B2 Cl3 F8 I1.9998 N4 |
Title of publication | Symmetry of Three-Center, Four-Electron Bonds |
Authors of publication | Reiersolmoen, Ann Chrisitn; Battaglia, Stefano; Øien-Ødegaard, Sigurd; Gupta, Arvind Kumar Kumar; Fiksdahl, Anne; Lindh, Roland; Erdelyi, Mate |
Journal of publication | Chemical Science |
Year of publication | 2020 |
a | 7.0108 ± 0.0004 Å |
b | 14.2732 ± 0.0008 Å |
c | 21.1647 ± 0.0012 Å |
α | 86.903 ± 0.001° |
β | 87.804 ± 0.001° |
γ | 77.898 ± 0.001° |
Cell volume | 2067 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 99.97 K |
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 | 0.056 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.1165 |
Weighted residual factors for all reflections included in the refinement | 0.1235 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
253586 (current) | 2020-07-01 | cif/ Adding structures of 1558451, 1558452, 1558453, 1558454, 1558455 via cif-deposit CGI script. |
1558455.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.