Crystallography Open Database

Information card for entry 4515821

Preview

Coordinates	4515821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H61 Fe Ni O P2
Calculated formula	C53 H61 Fe Ni O P2
SMILES	[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.O(CC)CC
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	14.2235 ± 0.001 Å
b	16.3932 ± 0.0011 Å
c	19.5487 ± 0.0014 Å
α	90°
β	98.023 ± 0.001°
γ	90°
Cell volume	4513.5 ± 0.5 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 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.	4515821.cif