Crystallography Open Database

Information card for entry 4348467

Preview

Coordinates	4348467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.85 H44.4 Cl4 F5 Ir N3 O7.85 S3
Calculated formula	C56.85 H44.4 Cl4 F5 Ir N3 O7.85 S3
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	11.5015 ± 0.0004 Å
b	32.2402 ± 0.0012 Å
c	14.441 ± 0.0005 Å
α	90°
β	93.375 ± 0.001°
γ	90°
Cell volume	5345.6 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
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	0.0603
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation probe	x-ray
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
232972 (current)	2019-11-23	cif/ Adding structures of 4348467 via cif-deposit CGI script.	4348467.cif