Crystallography Open Database

Information card for entry 1554393

Preview

Coordinates	1554393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cl3 F6 N4 P Ru
Calculated formula	C22 H24 Cl3 F6 N4 P Ru
SMILES	c12cccc[n]2[Ru]23456(Cl)([n]7n1c1c(cccc1)n7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Preparation of pyridyltriazole ruthenium complexes as effective catalysts for the selective alkylation and one-pot C‒H hydroxylation of 2-oxindole with alcohols and mechanism exploration
Authors of publication	Wu, Qiang; Pan, Le; Du, Guangming; Zhang, Chi; Wang, Dawei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	18
Pages of publication	2668
a	8.1716 ± 0.0004 Å
b	30.1115 ± 0.0013 Å
c	10.9853 ± 0.0005 Å
α	90°
β	95.159 ± 0.002°
γ	90°
Cell volume	2692.1 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.266
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237185 (current)	2019-11-24	cif/ Adding structures of 1554393 via cif-deposit CGI script.	1554393.cif