Crystallography Open Database

Information card for entry 4003405

Preview

Coordinates	4003405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72 F8 Ir2 N16 O
Calculated formula	C72 H72 F8 Ir2 N16 O
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	12.9918 ± 0.0005 Å
b	24.4505 ± 0.0009 Å
c	22.1009 ± 0.0009 Å
α	90°
β	91.4855 ± 0.0011°
γ	90°
Cell volume	7018.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0367
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
231579 (current)	2019-11-22	cif/ Adding structures of 4003405 via cif-deposit CGI script.	4003405.cif