Crystallography Open Database

Information card for entry 1543782

Preview

Coordinates	1543782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 Cl N5 Ni O2 P2
Calculated formula	C20 H40 Cl N5 Ni O2 P2
SMILES	[Ni]12(Cl)[P](NC3N2C(N=C(N=3)C)=N[P]1(C(C)C)C(C)C)(C(C)C)C(C)C.O1CCOCC1
Title of publication	Air-Stable Triazine-Based Ni(II) PNP Pincer Complexes As Catalysts for the Suzuki-Miyaura Cross-Coupling.
Authors of publication	Mastalir, Matthias; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3186 - 3189
a	17.951 ± 0.004 Å
b	14.649 ± 0.004 Å
c	22.079 ± 0.005 Å
α	90°
β	113.927 ± 0.002°
γ	90°
Cell volume	5307 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for significantly intense reflections	2
Goodness-of-fit parameter for all reflections included in the refinement	1.81
Diffraction radiation probe	x-ray
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
184872 (current)	2016-08-05	cif/ Adding structures of 1543782, 1543783 via cif-deposit CGI script.	1543782.cif