Crystallography Open Database

Information card for entry 4515795

Preview

Coordinates	4515795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 N12 Ni2
Calculated formula	C40 H32 N12 Ni2
SMILES	c12N(c3ccccc3)[Ni]345N(c6[n](cccn6)[Ni]5([n]1cccn2)(N(c1[n]3cccn1)c1ccccc1)N(c1[n]4cccn1)c1ccccc1)c1ccccc1
Title of publication	Bimetallic Nickel Complexes for Aniline C–H Alkylations
Authors of publication	Ghorai, Debasish; Finger, Lars H.; Zanoni, Giuseppe; Ackermann, Lutz
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11657
a	11.3157 ± 0.0004 Å
b	11.3157 ± 0.0004 Å
c	31.5787 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4043.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0534
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
271475 (current)	2021-12-16	cif/4: Fixing some Z values and formulae	4515795.cif
225911	2019-11-10	cif/ Adding structures of 4515795 via cif-deposit CGI script.	4515795.cif