Crystallography Open Database

Information card for entry 7054883

Preview

Coordinates	7054883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.5 H27 Cl2 F4 Ir N2 O4
Calculated formula	C43.5 H27 Cl2 F4 Ir N2 O4
SMILES	c12ccccc1oc1c3ccc(cc3[Ir]34([O]=C(C=C(O3)C)C)([n]21)c1c(c2oc3c(cccc3)[n]42)ccc(c1)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1.C(Cl)(Cl)(Cl)Cl
Title of publication	Highly phosphorescent iridium(iii) complexes based on 2-(biphenyl-4-yl)benzo[d]oxazole derivatives: synthesis, structures, properties and DFT calculations
Authors of publication	Niu, Zhi-Gang; Zheng, Tao; Su, You-Hui; Wang, Peng-Jiang; Li, Xiao-Yan; Cui, Feng; Liang, Jiao; Li, Gao-Nan
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	8
Pages of publication	6025
a	14.8134 ± 0.00016 Å
b	14.8134 ± 0.00016 Å
c	17.0733 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3746.51 ± 0.1 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	7
Space group number	86
Hermann-Mauguin space group symbol	P 42/n
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
212110 (current)	2018-11-22	cif/7 Fixing some Z values and formulae	7054883.cif
153249	2015-08-08	cif/ Updating files of 7054880, 7054881, 7054882, 7054883 Original log message: Adding full bibliography for 7054880--7054883.cif.	7054883.cif
137472	2015-05-28	cif/ Adding structures of 7054880, 7054881, 7054882, 7054883 via cif-deposit CGI script.	7054883.cif