Crystallography Open Database

Information card for entry 4088716

Preview

Coordinates	4088716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Cl F6 N4 P Ru
Calculated formula	C23 H24 Cl F6 N4 P Ru
SMILES	[Ru]123456(Cl)([n]7c(N8C=1N(N=C8)c1ccccc1)cccc7)[c]1([cH]2[cH]4[c]5([cH]6[cH]31)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Dramatic Effect of Ancillary NHC Ligand in the Highly Selective Catalytic Oxidative Carbon‒Carbon Multiple Bond Cleavage
Authors of publication	Gupta, Suraj K.; Sahoo, Sandeep K.; Choudhury, Joyanta
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	15
Pages of publication	2462
a	17.3769 ± 0.0006 Å
b	11.7733 ± 0.0004 Å
c	24.4785 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5007.9 ± 0.3 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
237782 (current)	2019-11-24	cif/ Adding structures of 4088715, 4088716 via cif-deposit CGI script.	4088716.cif