Crystallography Open Database

Information card for entry 4134549

Preview

Coordinates	4134549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H55 N6 Na0.5 Ni2 O1.5
Calculated formula	C57 H55 N6 Na0.5 Ni2 O1.5
Title of publication	Competing H2 versus Intramolecular C-H Activation at a Dinuclear Nickel Complex via Metal-Metal Cooperative Oxidative Addition.
Authors of publication	Stevens, Hendrik; Duan, Peng-Cheng; Dechert, Sebastian; Meyer, Franc
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	27.7413 ± 0.0005 Å
b	10.6411 ± 0.0002 Å
c	20.9606 ± 0.0004 Å
α	90°
β	108.051 ± 0.001°
γ	90°
Cell volume	5882.98 ± 0.19 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4134549.html