Crystallography Open Database

Information card for entry 4309848

Preview

Coordinates	4309848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 F12 N5 O P2 Ru S
Calculated formula	C23 H33 F12 N5 O P2 Ru S
SMILES	[Ru]123([S](=O)(C)C)([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)[N](CC[N]3(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Designing Molecular Bistability in Ruthenium Dimethyl Sulfoxide Complexes
Authors of publication	Aaron A. Rachford; Jeffrey L. Petersen; Jeffrey J. Rack
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8065 - 8075
a	19.8629 ± 0.0011 Å
b	10.0815 ± 0.0005 Å
c	16.1698 ± 0.0009 Å
α	90°
β	104.651 ± 0.001°
γ	90°
Cell volume	3132.7 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	8
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	0.0551
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179136 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/98.	4309848.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309848.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309848.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309848.cif