Mechanistic Elucidation of the Arylation of Non-SpectatorN-Heterocyclic Carbenes at Copper Using a Combined Experimental and Computational Approach
Authors of publication
Williams, Thomas J.; Bray, Joshua T. W.; Lake, Benjamin R. M.; Willans, Charlotte E.; Rajabi, Nasir A.; Ariafard, Alireza; Manzini, Chiara; Bellina, Fabio; Whitwood, Adrian C.; Fairlamb, Ian J. S.
Journal of publication
Organometallics
Year of publication
2015
Journal volume
34
Journal issue
14
Pages of publication
3497
a
9.4035 ± 0.0005 Å
b
9.5936 ± 0.0004 Å
c
11.2065 ± 0.0007 Å
α
69.666 ± 0.005°
β
82.618 ± 0.005°
γ
69.325 ± 0.005°
Cell volume
886.9 ± 0.09 Å3
Cell temperature
110 ± 0.1 K
Ambient diffraction temperature
110 ± 0.1 K
Number of distinct elements
5
Space group number
2
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Residual factor for all reflections
0.0543
Residual factor for significantly intense reflections
0.0493
Weighted residual factors for significantly intense reflections
0.0996
Weighted residual factors for all reflections included in the refinement
0.1013
Goodness-of-fit parameter for all reflections included in the refinement
