Crystallography Open Database

Information card for entry 1507902

Preview

Coordinates	1507902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H74 Cl0 Ir N9 O5
Calculated formula	C71 H74 Ir N9 O5
SMILES	[Ir]123(c4cc(ccc4c4cccc[n]24)c2nnc(c4ccc(cc4)C(C)(C)C)o2)(c2cc(ccc2c2cccc[n]32)c2nnc(c3ccc(cc3)C(C)(C)C)o2)c2c(c3cccc[n]13)ccc(c2)c1nnc(c2ccc(C(C)(C)C)cc2)o1.CCO.O
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	13.3786 ± 0.0014 Å
b	14.2595 ± 0.0015 Å
c	19.506 ± 0.002 Å
α	76.614 ± 0.002°
β	78.801 ± 0.002°
γ	62.855 ± 0.002°
Cell volume	3204.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1152
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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.	1507902.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507902.cif
62448	2012-07-09	cif/ Adding structures of 1507902 via cif-deposit CGI script.	1507902.cif