Crystallography Open Database

Information card for entry 4132507

Preview

Coordinates	4132507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H32 Cl F8 N4 O1.5 Ru
Calculated formula	C50 H32 Cl F8 N4 O1.5 Ru
Title of publication	Arylruthenium(III) Porphyrin-Catalyzed C-H Oxidation and Epoxidation at Room Temperature and [Ru<sup>V</sup>(Por)(O)(Ph)] Intermediate by Spectroscopic Analysis and Density Functional Theory Calculations.
Authors of publication	Shing, Ka-Pan; Cao, Bei; Liu, Yungen; Lee, Hung Kay; Li, Ming-De; Phillips, David Lee; Chang, Xiao-Yong; Che, Chi-Ming
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	22
Pages of publication	7032 - 7042
a	11.4235 ± 0.0005 Å
b	20.7153 ± 0.0009 Å
c	39.4855 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	9343.9 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1668
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242481 (current)	2019-11-26	cif/ Adding structures of 4132507 via cif-deposit CGI script.	4132507.cif