Crystallography Open Database

Information card for entry 4082655

Preview

Coordinates	4082655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 F6 N6 O4 P Ru
Calculated formula	C36 H29 F6 N6 O4 P Ru
SMILES	[Ru]123([n]4c(c5c1cccc5)cccc4)([n]1ccc(cc1c1[n]2ccc(C(=O)OC)c1)C(=O)OC)[n]1ccccc1N=[N]3c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cytotoxicity Studies of Cyclometallated Ruthenium(II) Compounds: New Applications for Ruthenium Dyes
Authors of publication	Peña, Bruno; David, Amanda; Pavani, Christiane; Baptista, Mauricio S.; Pellois, Jean-Philippe; Turro, Claudia; Dunbar, Kim R.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1100
a	47.073 ± 0.009 Å
b	7.9141 ± 0.0016 Å
c	22.064 ± 0.004 Å
α	90°
β	104.83 ± 0.03°
γ	90°
Cell volume	7946 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178715 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26.	4082655.cif
106759	2014-03-16	cif/ Adding structures of 4082654, 4082655 via cif-deposit CGI script.	4082655.cif