Crystallography Open Database

Information card for entry 7233130

Preview

Coordinates	7233130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 Ir N3 O3
Calculated formula	C54 H42 Ir N3 O3
SMILES	c1c(ccc2c3c(cc(cc3)Oc3ccccc3)[Ir]34(c5c(c6ccc(c[n]36)C)ccc(c5)Oc3ccccc3)(c3c(c5ccc(c[n]45)C)ccc(c3)Oc3ccccc3)[n]12)C
Title of publication	Highly efficient iridium(III) phosphors with phenoxy-substituted ligands and their high-performance OLEDs
Authors of publication	Guiping Tan; Shuming Chen; Ning Sun; Yanhu Li; Daniel Fortin; Wai-Yeung Wong; Hoi-Sing Kwok; Dongge Ma; Hongbin Wu; Lixiang Wang; Pierre D. Harvey
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	808 - 821
a	10.7639 ± 0.0006 Å
b	28.0012 ± 0.0015 Å
c	14.6392 ± 0.0008 Å
α	90°
β	90.031 ± 0.01°
γ	90°
Cell volume	4412.3 ± 0.4 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	0.0455
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
217040 (current)	2019-07-15	cif/ Adding structures of 7233130 via cif-deposit CGI script.	7233130.cif