Crystallography Open Database

Information card for entry 4123817

Preview

Coordinates	4123817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H37 F5 N2 Ni
Calculated formula	C35 H37 F5 N2 Ni
SMILES	[CH]12=[CH]3CCCCCC1[Ni]23(c1c(c(c(c(c1F)F)F)F)F)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Highly Active Nickel Catalysts for C-H Functionalization Identified through Analysis of Off-Cycle Intermediates.
Authors of publication	Nett, Alex J.; Zhao, Wanxiang; Zimmerman, Paul M.; Montgomery, John
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	24
Pages of publication	7636 - 7639
a	8.0146 ± 0.0001 Å
b	16.3445 ± 0.0003 Å
c	23.5016 ± 0.0017 Å
α	90°
β	93.394 ± 0.007°
γ	90°
Cell volume	3073.2 ± 0.2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
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	0.1068
Residual factor for significantly intense reflections	0.1049
Weighted residual factors for significantly intense reflections	0.2497
Weighted residual factors for all reflections included in the refinement	0.251
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123817.cif
140125	2015-07-05	cif/ Updating files of 4123817 Original log message: Adding full bibliography for 4123817.cif.	4123817.cif
139145	2015-06-13	cif/ Adding structures of 4123817 via cif-deposit CGI script.	4123817.cif