Crystallography Open Database

Information card for entry 4514298

Preview

Coordinates	4514298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.67 H38.67 Cl0.67 N1.33 Ni0.67 P0.67
Calculated formula	C52 H58 Cl N2 Ni P
SMILES	[Ni]123([CH2]=[C]1(C2)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)Cc1c([P]3(c2ccccc2)c2ccccc2)cccc1.[Cl-].c1ccccc1C.c1ccccc1C
Title of publication	Nickel-Catalyzed Suzuki Cross Couplings with Unprotected Allylic Alcohols Enabled by Bidentate N-Heterocyclic Carbene (NHC)/Phosphine Ligands
Authors of publication	Nazari, S. Hadi; Bourdeau, Jefferson E.; Talley, Michael R.; Valdivia-Berroeta, Gabriel A.; Smith, Stacey J.; Michaelis, David J.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	86
a	13.1807 ± 0.0013 Å
b	21.777 ± 0.002 Å
c	15.5892 ± 0.0017 Å
α	90°
β	97.999 ± 0.008°
γ	90°
Cell volume	4431.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1346
Residual factor for significantly intense reflections	0.1167
Weighted residual factors for significantly intense reflections	0.2832
Weighted residual factors for all reflections included in the refinement	0.2925
Goodness-of-fit parameter for all reflections included in the refinement	1.869
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
206114 (current)	2018-02-04	cif/ Updating files of 4514298 Original log message: Adding full bibliography for 4514298.cif.	4514298.cif
203833	2017-12-01	cif/ Adding structures of 4514298 via cif-deposit CGI script.	4514298.cif