Crystallography Open Database

Information card for entry 7233124

Preview

Coordinates	7233124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 Ir N5 S2
Calculated formula	C52 H48 Ir N5 S2
SMILES	[Ir]123([n]4c(c5sc6c(c25)cccc6)cccc4)([n]2c(c4sc5c(c34)cccc5)cccc2)[N](=C(N1C(C)C)N(c1ccccc1)c1ccccc1)C(C)C.c1cc(ccc1)C
Title of publication	Guanidinate ligated iridium(III) complexes with various cyclometalated ligands: synthesis, structure, and highly efficient electrophosphorescent properties with a wide range of emission colours
Authors of publication	Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Zhaomin Hou
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	677 - 689
a	10.335 ± 0.005 Å
b	13.42 ± 0.007 Å
c	17.234 ± 0.009 Å
α	80.228 ± 0.007°
β	77.838 ± 0.007°
γ	72.643 ± 0.007°
Cell volume	2216 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.913
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
217034 (current)	2019-07-15	cif/ Adding structures of 7233124 via cif-deposit CGI script.	7233124.cif