Crystallography Open Database

Information card for entry 1551199

Preview

Coordinates	1551199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 Cl N3 O2 Ru
Calculated formula	C19 H20 Cl N3 O2 Ru
SMILES	[Ru]123456(Cl)([n]7n(ccc7)c7ccc(N(=O)=O)cc17)[cH]1[cH]2[c]3([cH]4[cH]5[c]61C)C(C)C
Title of publication	Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
Authors of publication	Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
Journal of publication	Faraday Discussions
Year of publication	2019
a	7.846 ± 0.004 Å
b	10.387 ± 0.005 Å
c	11.278 ± 0.005 Å
α	98.23 ± 0.01°
β	96.173 ± 0.009°
γ	91.436 ± 0.01°
Cell volume	903.6 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
215676 (current)	2019-06-04	cif/ Adding structures of 1551195, 1551196, 1551197, 1551198, 1551199 via cif-deposit CGI script.	1551199.cif