Crystallography Open Database

Information card for entry 4121101

Preview

Coordinates	4121101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H67.5 Ni O2 P2
Calculated formula	C42.5 H67.75 Ni O2 P2
Title of publication	Isolation, Structure, and Reactivity of an Arylnickel(II) Pivalate Complex in Catalytic C-H/C-O Biaryl Coupling
Authors of publication	Kei Muto; Junichiro Yamaguchi; Aiwen Lei; Kenichiro Itami
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16384 - 16387
a	35.83 ± 0.012 Å
b	25.083 ± 0.006 Å
c	27.462 ± 0.008 Å
α	90°
β	136.7 ± 0.005°
γ	90°
Cell volume	16927 ± 9 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2198
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121101.cif
107276	2014-03-18	cif/ Adding structures of 4121101 via cif-deposit CGI script.	4121101.cif