Crystallography Open Database

Information card for entry 4333171

Preview

Coordinates	4333171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 F6 N4 O3 P Ru S
Calculated formula	C28 H23 F6 N4 O2 P Ru S
SMILES	[Ru]123([S](c4ccccc4C(=O)O1)C)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Phototriggered S →O Isomerization of a Ruthenium-Bound Chelating Sulfoxide
Authors of publication	Butcher, Jr., Dennis P.; Rachford, Aaron A.; Petersen, Jeffrey L.; Rack, Jeffrey J.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	23
Pages of publication	9178 - 9180
a	7.5614 ± 0.0013 Å
b	13.812 ± 0.003 Å
c	15.969 ± 0.003 Å
α	92.233 ± 0.003°
β	92.176 ± 0.003°
γ	103.673 ± 0.003°
Cell volume	1617.4 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
179434 (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 4/33/31.	4333171.cif
132321	2015-02-23	cif/4/33/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 4333171, 4333172.	4333171.cif
98822	2014-01-30	cif/ Adding structures of 4333171, 4333172 via cif-deposit CGI script.	4333171.cif