Crystallography Open Database

Information card for entry 4333901

Preview

Coordinates	4333901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 F12 N4 O2 P2 Ru S2
Calculated formula	C34 H30 F12 N4 O2 P2 Ru S2
SMILES	c1cccc2c3cccc[n]3[Ru]34([n]12)([n]1ccccc1c1cccc[n]31)[S](c1ccccc1)(CC[S]4(c1ccccc1)=O)=O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Sequential Picosecond Isomerizations in a Photochromic Ruthenium Sulfoxide Complex Triggered by Pump-Repump-Probe Spectroscopy
Authors of publication	Albert W. King; Yuhuan Jin; James T. Engle; Christopher J. Ziegler; Jeffrey J. Rack
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2086 - 2093
a	12.5563 ± 0.0003 Å
b	12.5563 ± 0.0003 Å
c	48.8146 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7696.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	0.858
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179442 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333901.cif
99710	2014-02-03	cif/ Adding structures of 4333901 via cif-deposit CGI script.	4333901.cif