Crystallography Open Database

Information card for entry 4003406

Preview

Coordinates	4003406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 F4 Ir N8
Calculated formula	C36 H35 F4 Ir N8
Title of publication	Phenyl- and Pyrazolyl-Functionalized Pyrimidine: Versatile Chromophore of Bis-Tridentate Ir(III) Phosphors for Organic Light-Emitting Diodes
Authors of publication	Chen, Yi-Kuang; Kuo, Hsin-Hung; Luo, Dian; Lai, Yi-Ning; Li, Wei-Cheng; Chang, Chih-Hao; Escudero, Daniel; Jen, Alex K.-Y.; Hsu, Ling-Yang; Chi, Yun
Journal of publication	Chemistry of Materials
Year of publication	2018
Journal volume	31
Journal issue	17
Pages of publication	6453
a	12.3992 ± 0.0004 Å
b	17.092 ± 0.0005 Å
c	17.1949 ± 0.0005 Å
α	90°
β	109.516 ± 0.0008°
γ	90°
Cell volume	3434.71 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0318
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0504
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
231580 (current)	2019-11-22	cif/ Adding structures of 4003406 via cif-deposit CGI script.	4003406.cif