Crystallography Open Database

Information card for entry 4072861

Preview

Coordinates	4072861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 F4 Ir N7 O3
Calculated formula	C30 H22 F4 Ir N7 O3
SMILES	[Ir]123([n]4ccc(OC)cc4c4c(F)c(F)ccc24)([n]2c(c4c3ccc(F)c4F)cc(OC)cc2)n2nnnc2c2[n]1cccc2.O
Title of publication	Photophysical and Electrochemical Properties of Blue Phosphorescent Iridium(III) Complexes
Authors of publication	Wu, Li-Lan; Yang, Cheng-Hsien; Sun, I-Wen; Chu, Sheng-Yuan; Kao, Po-Ching; Huang, Hsin-Hsuan
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	8
Pages of publication	2017
a	29.506 ± 0.0001 Å
b	12.048 ± 0.0002 Å
c	22.289 ± 0.0003 Å
α	90 ± 0.001°
β	128.344 ± 0.001°
γ	90 ± 0.001°
Cell volume	6214.39 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0563
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1457
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
178617 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/28.	4072861.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072861.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072861.cif
46037	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072861 via cif-deposit CGI script.	4072861.cif