Crystallography Open Database

Information card for entry 1507901

Preview

Coordinates	1507901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H46 Ir N9 O4
Calculated formula	C70 H46 Ir N9 O4
SMILES	[Ir]123([n]4ccc5c(c4c4ccc(cc14)c1nnc(c4ccccc4)o1)cccc5)([n]1c(c4c(cc1)cccc4)c1ccc(cc21)c1nnc(c2ccccc2)o1)[n]1c(c2c(cc1)cccc2)c1ccc(cc31)c1nnc(c2ccccc2)o1.CO
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	14.995 ± 0.003 Å
b	23.141 ± 0.005 Å
c	22.515 ± 0.005 Å
α	90°
β	122.14 ± 0.03°
γ	90°
Cell volume	6615 ± 3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0871
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1507901.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507901.cif
62447	2012-07-09	cif/ Adding structures of 1507901 via cif-deposit CGI script.	1507901.cif