Information card for entry 1546181
Formula |
C65 H74 B N9 O4.28 S Zn |
Calculated formula |
C65 H74 B N9 O4.2765 S Zn |
Title of publication |
Heterospin biradicals provide insight into molecular conductance and rectification |
Authors of publication |
Kirk, Martin L.; Shultz, David A.; Zhang, Jinyuan; Dangi, Ranjana; Ingersol, Laura; Yang, Jing; Finney, Nathaniel S.; Sommer, Roger D.; Wojtas, Lukasz |
Journal of publication |
Chem. Sci. |
Year of publication |
2017 |
a |
13.6329 ± 0.0004 Å |
b |
14.5215 ± 0.0004 Å |
c |
63.8849 ± 0.0018 Å |
α |
90° |
β |
91.6616 ± 0.0012° |
γ |
90° |
Cell volume |
12642 ± 0.6 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/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.1018 |
Residual factor for significantly intense reflections |
0.0901 |
Weighted residual factors for significantly intense reflections |
0.2021 |
Weighted residual factors for all reflections included in the refinement |
0.2082 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.131 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/1546181.html