Crystallography Open Database

Information card for entry 4107548

Preview

Coordinates	4107548.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4
Formula	C40 H28 F6 Ir N4 P
Calculated formula	C40 H28 F6 Ir N4 P
SMILES	[Ir]123([n]4c5ccccc5ccc4c4[n]1c1c(cc4)cccc1)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Solid-State White Light-Emitting Electrochemical Cells Using Iridium-Based Cationic Transition Metal Complexes
Authors of publication	Hai-Ching Su; Hsiao-Fan Chen; Fu-Chuan Fang; Chih-Che Liu; Chung-Chih Wu; Ken-Tsung Wong; Yi-Hung Liu; Shie-Ming Peng
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3413 - 3419
a	13.91 ± 0.0002 Å
b	13.0166 ± 0.0002 Å
c	19.9665 ± 0.0004 Å
α	90°
β	107.872 ± 0.001°
γ	90°
Cell volume	3440.7 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
178821 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107548.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107548.cif
55234	2012-05-04	cif/ Adding structures of 4107548 via cif-deposit CGI script.	4107548.cif