Crystallography Open Database

Information card for entry 1512671

Preview

Coordinates	1512671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 F12 N3 P2 Ru S3
Calculated formula	C21 H25 F12 N3 P2 Ru S3
SMILES	[Ru]123([n]4ccccc4c4cccc[n]14)([n]1ccccc1)[S]1CC[S]2CC[S]3CC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Design of photoactivatable metallodrugs: Selective and rapid light-induced ligand dissociation from half-sandwich [Ru([9]aneS3)(N-N')(py)]2+ complexes
Authors of publication	Giulio Ragazzon; Ioannis Bratsos; Enzo Alessio; Luca Salassa; Abraha Habtemariam; Ruth J. McQuitty; Guy J. Clarkson; Peter J. Sadler
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	230 - 238
a	11.2106 ± 0.00019 Å
b	11.7159 ± 0.0002 Å
c	12.4503 ± 0.0003 Å
α	100.786 ± 0.0018°
β	100.151 ± 0.0016°
γ	114.535 ± 0.0019°
Cell volume	1401.07 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1512671.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512671.cif
90731	2013-11-18	cif/ Adding structures of 1512671 via cif-deposit CGI script.	1512671.cif