Crystallography Open Database

Information card for entry 4348016

Preview

Coordinates	4348016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H36 F15 Ir N6
Calculated formula	C58 H36 F15 Ir N6
SMILES	[Ir]123(n4c5n6c3c(C(=c3n2c(=C(c2[n]1c(=C(c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F)c1c6cccc1)([n]1ccccc1)[n]1ccccc1.CCCCCCC
Title of publication	Near-Infrared Phosphorescent Iridium(III) Benzonorrole Complexes Possessing Pyridine-based Axial Ligands.
Authors of publication	Maurya, Yogesh Kumar; Ishikawa, Takahiro; Kawabe, Yasunori; Ishida, Masatoshi; Toganoh, Motoki; Mori, Shigeki; Yasutake, Yuhsuke; Fukatsu, Susumu; Furuta, Hiroyuki
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	6223 - 6230
a	36.913 ± 0.01 Å
b	36.913 ± 0.01 Å
c	15.452 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	21054 ± 10 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.219
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232643 (current)	2019-11-23	cif/ Adding structures of 4348016 via cif-deposit CGI script.	4348016.cif