Crystallography Open Database

Information card for entry 7054882

Preview

Coordinates	7054882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H31 Ir N2 O4
Calculated formula	C43 H31 Ir N2 O4
SMILES	[Ir]123([O]=C(C=C(O1)C)C)([n]1c(oc4c1cccc4)c1c2cc(cc1)c1ccccc1)[n]1c2c(oc1c1c3cc(c3ccccc3)cc1)cccc2
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	10.0973 ± 0.0003 Å
b	24.018 ± 0.0009 Å
c	14.6736 ± 0.0004 Å
α	90°
β	100.473 ± 0.003°
γ	90°
Cell volume	3499.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
153249 (current)	2015-08-08	cif/ Updating files of 7054880, 7054881, 7054882, 7054883 Original log message: Adding full bibliography for 7054880--7054883.cif.	7054882.cif
137472	2015-05-28	cif/ Adding structures of 7054880, 7054881, 7054882, 7054883 via cif-deposit CGI script.	7054882.cif