Crystallography Open Database

Information card for entry 4348461

Preview

Coordinates	4348461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 Cl2 F2 Ir N3 O8 S2
Calculated formula	C33 H28 Cl2 F2 Ir N3 O8 S2
Title of publication	Sulfonyl-Substituted Heteroleptic Cyclometalated Iridium(III) Complexes as Blue Emitters for Solution-Processable Phosphorescent Organic Light-Emitting Diodes.
Authors of publication	Benjamin, Helen; Zheng, Yonghao; Batsanov, Andrei S.; Fox, Mark A.; Al-Attar, Hameed A; Monkman, Andrew P.; Bryce, Martin R.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8612 - 8627
a	10.141 ± 0.0008 Å
b	11.2575 ± 0.0009 Å
c	29.7 ± 0.003 Å
α	90°
β	90.815 ± 0.003°
γ	90°
Cell volume	3390.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
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	0.0682
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
232962 (current)	2019-11-23	cif/ Adding structures of 4348461 via cif-deposit CGI script.	4348461.cif