Crystallography Open Database

Information card for entry 7234012

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Structure parameters

Formula	C58 H49 B Cu F4 N4 O0.5 P2
Calculated formula	C58 H49 B Cu F4 N4 O0.5 P2
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(cccc2n2c3ccccc3c3ccccc23)n2[n]1ccc2.[B](F)(F)(F)[F-].O(CC)CC
Title of publication	Highly efficient cuprous complexes with thermally activated delayed fluorescence and simplified solution process OLEDs using the ligand as host
Authors of publication	Xu-Lin Chen; Chen-Sheng Lin; Xiao-Yuan Wu; Rongming Yu; Teng Teng; Qi-Kai Zhang; Qing Zhang; Wen-Bing Yang; Can-Zhong Lu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	1187 - 1195
a	26.6146 ± 0.0008 Å
b	14.2867 ± 0.0003 Å
c	27.576 ± 0.0007 Å
α	90°
β	99.038 ± 0.003°
γ	90°
Cell volume	10355.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0757
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1779
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234012.cif
218594	2019-09-20	cif/ Adding structures of 7234012 via cif-deposit CGI script.	7234012.cif