Crystallography Open Database

Information card for entry 4347910

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Structure parameters

Formula	C65.5 H54 B Cl Cu F4 N4 O1.5 P2
Calculated formula	C65.5 H54 B Cl Cu F4 N4 O1.5 P2
SMILES	[Cu]12([P](c3ccccc3)(c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)c1ccccc1)[n]1n(c3[n]2cc(N2c4c(cccc4)C(c4c2cccc4)(C)C)cc3)ccc1c1ccccc1.ClCCl.[B](F)(F)(F)[F-].O
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	13.2087 ± 0.0003 Å
b	20.7679 ± 0.0006 Å
c	20.2938 ± 0.0005 Å
α	90°
β	94.776 ± 0.002°
γ	90°
Cell volume	5547.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4347910.cif
251896	2020-05-08	cif/4 Fixing Z values and formulae	4347910.cif
232581	2019-11-23	cif/ Adding structures of 4347910 via cif-deposit CGI script.	4347910.cif