Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022338
Preview
Coordinates | 2022338.cif |
---|---|
Structure factors | 2022338.hkl |
Original IUCr paper | HTML |
Common name | K2tBudmxCr2Cl2 |
---|---|
Chemical name | Dipotassium di-μ-chlorido-{μ-2,2'-[(10,10-dimethyl-9<i>H</i>-xanthene-1,8-diyl)bis(5-<i>tert</i>-butyl-2<i>H</i>-pyrrol-2-ylidene)bis(methanylylidene)]bis(5-<i>tert</i>-butyl-1<i>H</i>-pyrrol-1-ide)-κ^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>'''}dichromium(I)‒tetrahydrofuran‒diethyl ether (1/0/5/0.5) |
Formula | C65 H89 Cl2 Cr2 K2 N4 O5 |
Calculated formula | C65 H89 Cl2 Cr2 K2 N4 O5 |
Title of publication | Syntheses and solid-state structures of two cofacial (bis)dipyrrin dichromium complexes in different charge states |
Authors of publication | Carsch, Kurtis; Elder, Shelby E.; Dogutan, Dilek K.; Nocera, Daniel G.; Yang, Junyu; Zheng, Shao-Liang; Daniel, Timothy; Betley, Theodore A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 3 |
Pages of publication | 161 - 166 |
a | 17.554 ± 0.002 Å |
b | 16.64 ± 0.003 Å |
c | 22.267 ± 0.003 Å |
α | 90° |
β | 90.785 ± 0.005° |
γ | 90° |
Cell volume | 6503.5 ± 1.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0839 |
Residual factor for significantly intense reflections | 0.0667 |
Weighted residual factors for significantly intense reflections | 0.1659 |
Weighted residual factors for all reflections included in the refinement | 0.1741 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
262294 (current) | 2021-02-27 | cif/ hkl/ Adding structures of 2022337, 2022338 via cif-deposit CGI script. |
2022338.cif 2022338.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.