Crystallography Open Database

Information card for entry 1507900

Preview

Coordinates	1507900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H54 Cl11 Ir N6
Calculated formula	C74 H54 Cl11 Ir N6
SMILES	c1c(ccc2c3cccc[n]3[Ir]34(c5c(ccc(c5)n5c6c(c7c5cccc7)cccc6)c5cccc[n]35)(c3cc(ccc3c3cccc[n]43)n3c4c(c5c3cccc5)cccc4)c12)n1c2ccccc2c2c1cccc2.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)Cl
Title of publication	Synthesis, structure, photophysical and electrochemical properties of series of new fac-triscyclometallated iridium complexes with carbazole or oxadiazole moieties
Authors of publication	Xu, Qiu-Lei; Li, Hong-Yan; Wang, Cheng-Cheng; Zhang, Song; Li, Tian-Yi; Jing, Yi-Ming; Zheng, You-Xuan; Huang, Wei; Zuo, Jing-Lin; You, Xiao-Zeng
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	391
Pages of publication	50 - 57
a	13.877 ± 0.002 Å
b	25.106 ± 0.004 Å
c	20.836 ± 0.003 Å
α	90°
β	109.45°
γ	90°
Cell volume	6844.9 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507900.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507900.cif
62446	2012-07-09	cif/ Adding structures of 1507900 via cif-deposit CGI script.	1507900.cif