Crystallography Open Database

Information card for entry 1548615

Preview

Coordinates	1548615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H61 Li Ni O8.25
Calculated formula	C35.5 H61 Li Ni O8.25
SMILES	[Ni]123(CC=CCC[CH]3=[CH]2C1)c1c(cccc1C)C.[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.O1CCCC1.CCCCC
Title of publication	Nickel-catalyzed coupling reaction of alkyl halides with aryl Grignard reagents in the presence of 1,3-butadiene: mechanistic studies of four-component coupling and competing cross-coupling reactions.
Authors of publication	Iwasaki, Takanori; Fukuoka, Asuka; Yokoyama, Wataru; Min, Xin; Hisaki, Ichiro; Yang, Tao; Ehara, Masahiro; Kuniyasu, Hitoshi; Kambe, Nobuaki
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	8
Pages of publication	2195 - 2211
a	11.4664 ± 0.0002 Å
b	24.2697 ± 0.0004 Å
c	28.3765 ± 0.0005 Å
α	67.455 ± 0.0007°
β	88.576 ± 0.0007°
γ	85.754 ± 0.0007°
Cell volume	7273.2 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1745
Residual factor for significantly intense reflections	0.1017
Weighted residual factors for significantly intense reflections	0.2986
Weighted residual factors for all reflections included in the refinement	0.3607
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228677 (current)	2019-11-17	cif/ Updating files of 1548615 Original log message: Adding full bibliography for 1548615.cif.	1548615.cif
217633	2019-08-21	cif/1: Fixing Z values and formulae	1548615.cif
204881	2018-01-06	cif/ Adding structures of 1548615 via cif-deposit CGI script.	1548615.cif