Computational Discovery of Stable Transition-Metal Vinylidene Complexes
Authors of publication
Pickup, Oliver J. S.; Khazal, Iman; Smith, Elizabeth J.; Whitwood, Adrian C.; Lynam, Jason M.; Bolaky, Keshan; King, Timothy C.; Rawe, Benjamin W.; Fey, Natalie
Journal of publication
Organometallics
Year of publication
2014
Journal volume
33
Journal issue
7
Pages of publication
1751
a
12.6749 ± 0.0007 Å
b
14.7788 ± 0.0006 Å
c
17.0117 ± 0.0007 Å
α
90°
β
90.298 ± 0.004°
γ
90°
Cell volume
3186.6 ± 0.3 Å3
Cell temperature
110 ± 0.1 K
Ambient diffraction temperature
110 ± 0.1 K
Number of distinct elements
5
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
0.082
Residual factor for significantly intense reflections
0.0652
Weighted residual factors for significantly intense reflections
0.1626
Weighted residual factors for all reflections included in the refinement
0.1756
Goodness-of-fit parameter for all reflections included in the refinement
