Crystallography Open Database

Information card for entry 1551195

Preview

Coordinates	1551195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Cl N2 O Ru
Calculated formula	C20 H23 Cl N2 O Ru
SMILES	[Ru]123456(Cl)([n]7n(ccc7)c7ccc(OC)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	16.35 ± 0.004 Å
b	7.9427 ± 0.0017 Å
c	14.551 ± 0.003 Å
α	90°
β	102.037 ± 0.004°
γ	90°
Cell volume	1848.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0607
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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.	1551195.cif