Crystallography Open Database

Information card for entry 7117730

Preview

Coordinates	7117730.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(Bis(2-phenyl-pyridine))(1-Pyrazin-2-yl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine)]iridium(III) hexafluorophosphate dichloromethane
Formula	C34 H33 Cl2 F6 Ir N7 P
Calculated formula	C34 H33 Cl2 F6 Ir N7 P
SMILES	[P](F)(F)(F)(F)(F)[F-].[Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2c(N3CCCN4CCC[N]1=C34)cncc2.ClCCl
Title of publication	Blue-green emissive cationic iridium(III) complexes using partially saturated strongly-donating guanidyl-pyridine/-pyrazine ancillary ligands
Authors of publication	Kamrul Hasan; Amlan K. Pal; Thomas Auvray; Eli Zysman-Colman; Garry S. Hanan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14060
a	10.918 ± 0.0012 Å
b	16.0878 ± 0.0017 Å
c	39.16 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6878.3 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1849
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.241
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
153891 (current)	2015-09-02	cif/ Adding structures of 7117730 via cif-deposit CGI script.	7117730.cif