Crystallography Open Database

Information card for entry 4514661

Preview

Coordinates	4514661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 Cl F3 N2 P Ru
Calculated formula	C20 H31 Cl F3 N2 P Ru
Title of publication	Dynamic π-Bonding of Imidazolyl Substituent in a Formally 16-Electron Cp*Ru(κ2-P,N)+ Catalyst Allows Dramatic Rate Increases in (E)-Selective Monoisomerization of Alkenes
Authors of publication	Paulson, Erik R.; Moore, Curtis E.; Rheingold, Arnold L.; Pullman, David P.; Sindewald, Ryan W.; Cooksy, Andrew L.; Grotjahn, Douglas B.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	7217
a	13.915 ± 0.003 Å
b	14.954 ± 0.004 Å
c	10.922 ± 0.003 Å
α	90°
β	95.212 ± 0.006°
γ	90°
Cell volume	2263.3 ± 1 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219839 (current)	2019-10-28	cif/ Adding structures of 4514661 via cif-deposit CGI script.	4514661.cif