Crystallography Open Database

Information card for entry 4515822

Preview

Coordinates	4515822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H39 Fe Ni P2
Calculated formula	C43 H39 Fe Ni P2
SMILES	[Ni]1([P]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([P]1(c1ccccc1)c1ccccc1)[cH]7[cH]8[cH]9[cH]%102)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
Title of publication	Nickel(I) Aryl Species: Synthesis, Properties, and Catalytic Activity.
Authors of publication	Beromi, Megan Mohadjer; Banerjee, Gourab; Brudvig, Gary W.; Hazari, Nilay; Mercado, Brandon Q.
Journal of publication	ACS catalysis
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	2526 - 2533
a	23.2567 ± 0.0004 Å
b	16.9768 ± 0.0002 Å
c	21.0881 ± 0.0005 Å
α	90°
β	106.649 ± 0.002°
γ	90°
Cell volume	7977 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0404
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225926 (current)	2019-11-10	cif/ Adding structures of 4515821, 4515822, 4515823, 4515824 via cif-deposit CGI script.	4515822.cif