Crystallography Open Database

Information card for entry 4347911

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Structure parameters

Formula	C68 H56 B Cu F4 N4 O P2
Calculated formula	C68 H56 B Cu F4 N4 O P2
SMILES	[Cu]12([P](c3cccc4C(c5cccc([P]1(c1ccccc1)c1ccccc1)c5Oc34)(C)C)(c1ccccc1)c1ccccc1)[n]1n(ccc1c1ccccc1)c1[n]2cc(N2c3ccccc3C(C)(C)c3ccccc23)cc1.[B](F)(F)(F)[F-]
Title of publication	Highly Efficient Cuprous Complexes with Thermally Activated Delayed Fluorescence for Solution-Processed Organic Light-Emitting Devices.
Authors of publication	Liang, Dong; Chen, Xu-Lin; Liao, Jian-Zhen; Hu, Jin-Yu; Jia, Ji-Hui; Lu, Can-Zhong
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	15
Pages of publication	7467 - 7475
a	10.6932 ± 0.0002 Å
b	17.2639 ± 0.0003 Å
c	30.7265 ± 0.0005 Å
α	90°
β	96.846 ± 0.001°
γ	90°
Cell volume	5631.86 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0494
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4347911.cif
232582	2019-11-23	cif/ Adding structures of 4347911 via cif-deposit CGI script.	4347911.cif