Crystallography Open Database

Information card for entry 1513215

Preview

Coordinates	1513215.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	turro1917
Formula	C34 H26 F12 N6 P2 Ru
Calculated formula	C34 H26 F12 N6 P2 Ru
SMILES	c12ccccc1ccc1c3ccc4c(cccc4)[n]3[Ru]3([n]21)([n]1cccc2c1c1c(ccc[n]31)cc2)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.
Authors of publication	Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	50
Pages of publication	13885 - 13892
a	10.2377 ± 0.0002 Å
b	11.7776 ± 0.0002 Å
c	15.0852 ± 0.0002 Å
α	98.004 ± 0.001°
β	99.653 ± 0.001°
γ	97.468 ± 0.001°
Cell volume	1753.65 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513215.cif
92049	2014-01-12	cif/ Adding structures of 1513215, 1513216 via cif-deposit CGI script.	1513215.cif