Crystallography Open Database

Information card for entry 4515824

Preview

Coordinates	4515824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H67 Br Fe Ni P2
Calculated formula	C63 H67 Br Fe Ni P2
SMILES	Br[Ni]1([P]([c]23[Fe]456789%10([cH]2[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)C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
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	10.4283 ± 0.0005 Å
b	13.6108 ± 0.0006 Å
c	19.5796 ± 0.001 Å
α	77.34 ± 0.004°
β	81.336 ± 0.004°
γ	88.445 ± 0.004°
Cell volume	2680.5 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1116
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2071
Weighted residual factors for all reflections included in the refinement	0.2321
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4515824.cif