Crystallography Open Database

Information card for entry 4089302

Preview

Coordinates	4089302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H56 Fe2 I2 Ni2 P4
Calculated formula	C68 H56 Fe2 I2 Ni2 P4
SMILES	[c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[P](c1ccccc1)([Ni]1([P]2(c2ccccc2)c2ccccc2)[I][Ni]2([I]1)[P]([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Oxidative Addition of Aryl Electrophiles to a Prototypical Nickel(0) Complex: Mechanism and Structure/Reactivity Relationships
Authors of publication	Bajo, Sonia; Laidlaw, Gillian; Kennedy, Alan R.; Sproules, Stephen; Nelson, David J.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	8
Pages of publication	1662
a	8.853 ± 0.002 Å
b	13.508 ± 0.003 Å
c	14.046 ± 0.004 Å
α	65.71 ± 0.03°
β	73.5 ± 0.03°
γ	72.75 ± 0.02°
Cell volume	1436.6 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1191
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
238099 (current)	2019-11-24	cif/ Adding structures of 4089301, 4089302 via cif-deposit CGI script.	4089302.cif