Crystallography Open Database

Information card for entry 4132509

Preview

Coordinates	4132509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H52 Cl8 N4 O2 Ru
Calculated formula	C61 H52 Cl8 N4 O2 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	12.5729 ± 0.0012 Å
b	21.6205 ± 0.0016 Å
c	21.91 ± 0.002 Å
α	90°
β	95.011 ± 0.004°
γ	90°
Cell volume	5933.1 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
242483 (current)	2019-11-26	cif/ Adding structures of 4132509 via cif-deposit CGI script.	4132509.cif