Crystallography Open Database

Information card for entry 4348462

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Coordinates	4348462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H60 Cl8 Ir N3 O10 S2
Calculated formula	C56 H60 Cl8 Ir N3 O10 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	14.6522 ± 0.0009 Å
b	15.5667 ± 0.001 Å
c	15.8059 ± 0.001 Å
α	92.497 ± 0.003°
β	106.093 ± 0.002°
γ	117.601 ± 0.002°
Cell volume	3006.4 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
232963 (current)	2019-11-23	cif/ Adding structures of 4348462 via cif-deposit CGI script.	4348462.cif