Crystallography Open Database

Information card for entry 4346987

Preview

Coordinates	4346987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Ir N3 O3
Calculated formula	C28 H20 Ir N3 O3
SMILES	[Ir]123(OC(=O)c4[n]1cccc4O)(c1c(c4cccc[n]24)cccc1)[n]1ccccc1c1c3cccc1
Title of publication	Stable Blue Phosphorescence Iridium(III) Cyclometalated Complexes Prompted by Intramolecular Hydrogen Bond in Ancillary Ligand.
Authors of publication	Yi, Seungjun; Kim, Jin-Hyoung; Cho, Yang-Jin; Lee, Jiwon; Choi, Tae-Sup; Cho, Dae Won; Pac, Chyongjin; Han, Won-Sik; Son, Ho-Jin; Kang, Sang Ook
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	7
Pages of publication	3324 - 3331
a	9.439 ± 0.004 Å
b	12.872 ± 0.005 Å
c	13.924 ± 0.005 Å
α	72.45 ± 0.006°
β	77.057 ± 0.006°
γ	77.615 ± 0.006°
Cell volume	1552.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232092 (current)	2019-11-23	cif/ Adding structures of 4346987, 4346988 via cif-deposit CGI script.	4346987.cif