Crystallography Open Database

Information card for entry 4128987

Preview

Coordinates	4128987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Br2 N2 Ni O2
Calculated formula	C21 H22 Br2 N2 Ni O2
SMILES	Br[Ni]1(Br)[N]2[C@@H](COC=2C(C)(C)C2OC[C@H]([N]1=2)c1ccccc1)c1ccccc1
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	8.9454 ± 0.0009 Å
b	11.7746 ± 0.0013 Å
c	20.35 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2143.4 ± 0.4 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	0.0214
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.0425
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
222006 (current)	2019-11-03	cif/ Adding structures of 4128987, 4128988, 4128989 via cif-deposit CGI script.	4128987.cif