Crystallography Open Database

Information card for entry 4084106

Preview

Coordinates	4084106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H100 Cl2 N12 Ni2 O3
Calculated formula	C54 H100 Cl2 N12 Ni2 O3
Title of publication	Mesoionic Triazolylidene Nickel Complexes: Synthesis, Ligand Lability, and Catalytic C‒C Bond Formation Activity
Authors of publication	Wei, Yingfei; Petronilho, Ana; Mueller-Bunz, Helge; Albrecht, Martin
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	20
Pages of publication	5834
a	9.85953 ± 0.00007 Å
b	12.12579 ± 0.00009 Å
c	13.7193 ± 0.00009 Å
α	102.654 ± 0.0006°
β	97.9081 ± 0.0005°
γ	105.424 ± 0.0006°
Cell volume	1508.91 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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