Crystallography Open Database

Information card for entry 4515800

Preview

Coordinates	4515800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 Cl N4 Ni O P
Calculated formula	C45 H51 Cl N4 Ni O P
SMILES	[Ni](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=C1N(C(C)C)c2ccccc2N1C)c1n(C(C)C)c2ccccc2[n+]1C.O1CCCC1
Title of publication	Nickel-Catalyzed Heteroarenes Cross Coupling via Tandem C‒H/C‒O Activation
Authors of publication	Wang, Ting-Hsuan; Ambre, Ram; Wang, Qing; Lee, Wei-Chih; Wang, Pen-Cheng; Liu, Yuhua; Zhao, Lili; Ong, Tiow-Gan
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11368
a	17.8919 ± 0.0006 Å
b	12.6768 ± 0.0004 Å
c	19.8115 ± 0.0007 Å
α	90°
β	114.361 ± 0.002°
γ	90°
Cell volume	4093.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0877
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
225917 (current)	2019-11-10	cif/ Adding structures of 4515800 via cif-deposit CGI script.	4515800.cif