Crystallography Open Database

Information card for entry 1543439

Preview

Coordinates	1543439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H46 N2 O3 Pd
Calculated formula	C47 H46 N2 O3 Pd
SMILES	[Pd]123c4c(Oc5c3c(C3(c6c(ccc(c6)C(C)(C)C)c6ccc(cc36)C(C)(C)C)c3[n]1cccc3)ccc5)cccc4c1[n]2cccc1.O=C(OCC)C
Title of publication	Highly luminescent palladium(ii) complexes with sub-millisecond blue to green phosphorescent excited states. Photocatalysis and highly efficient PSF-OLEDs
Authors of publication	Chow, Pui-Keong; Cheng, Gang; Tong, Glenna So Ming; Ma, Chensheng; Kwok, Wai-Ming; Ang, Wai-Hung; Chung, Clive Yik-Sham; Yang, Chen; Wang, Feng; Che, Chi-Ming
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	6083
a	19.469 ± 0.003 Å
b	12.2196 ± 0.0016 Å
c	16.391 ± 0.002 Å
α	90°
β	102.099 ± 0.003°
γ	90°
Cell volume	3812.9 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0323
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186325 (current)	2016-09-10	cif/ Updating files of 1543439, 1543440 Original log message: Adding full bibliography for 1543439--1543440.cif.	1543439.cif
183501	2016-06-16	cif/ Adding structures of 1543439, 1543440 via cif-deposit CGI script.	1543439.cif