Crystallography Open Database

Information card for entry 4128989

Preview

Coordinates	4128989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H51 Br N2 Ni O3
Calculated formula	C55 H51 Br N2 Ni O3
SMILES	Br[Ni]1([N]2=C(OC([C@H]2c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C2OC([C@H]([N]1=2)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Mechanistic Investigation of Enantioconvergent Kumada Reactions of Racemic α-Bromoketones Catalyzed by a Nickel/Bis(oxazoline) Complex.
Authors of publication	Yin, Haolin; Fu, Gregory C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	38
Pages of publication	15433 - 15440
a	9.754 ± 0.0005 Å
b	17.1117 ± 0.0016 Å
c	26.83 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4478.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222006 (current)	2019-11-03	cif/ Adding structures of 4128987, 4128988, 4128989 via cif-deposit CGI script.	4128989.cif