Crystallography Open Database

Information card for entry 1554632

Preview

Coordinates	1554632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H32 F6 Ir N3 O0 S2
Calculated formula	C39 H32 F6 Ir N3 S2
SMILES	C(c1ccc2c(c1)[Ir]13([n]4c2c2ccccc2cc4)([n]2c(c4ccc(C(F)(F)F)cc34)c3ccccc3cc2)[S]=C(N(C(C)C)C(C)C)S1)(F)(F)F
Title of publication	A series of red iridium(iii) complexes using flexible dithiocarbamate derivatives as ancillary ligands for highly efficient phosphorescent OLEDs
Authors of publication	Lu, Guang-Zhao; Wu, Ruixia; Liu, Liang; Zhou, Liang; Zheng, You-Xuan; Zhang, Wen-Wei; Zuo, Jing-Lin; Zhang, Hongjie
Journal of publication	Materials Chemistry Frontiers
Year of publication	2019
Journal volume	3
Journal issue	5
Pages of publication	860
a	26.026 ± 0.004 Å
b	12.94 ± 0.0014 Å
c	22.386 ± 0.003 Å
α	90°
β	97.214 ± 0.004°
γ	90°
Cell volume	7479.4 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238012 (current)	2019-11-24	cif/ Adding structures of 1554632, 1554633, 1554634 via cif-deposit CGI script.	1554632.cif