Crystallography Open Database

Information card for entry 7706795

Preview

Coordinates	7706795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H45 B Cu F4 N3 O P2
Calculated formula	C49 H45 B Cu F4 N3 O P2
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3Oc3ccccc3[P]1(c1ccccc1)c1ccccc1)[n]1c(C)cccc1c1[n]2[nH]c(c1)C(C)(C)C.[B](F)(F)(F)[F-]
Title of publication	Bright bluish-green emitting Cu(I) complexes exhibiting efficient thermally activated delayed fluorescence.
Authors of publication	Huang, Chun-Hua; Yang, Mingxue; Chen, Xu-Lin; Lu, Can-Zhong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	15
Pages of publication	5171 - 5176
a	9.8241 ± 0.0004 Å
b	13.1611 ± 0.0005 Å
c	18.4228 ± 0.0006 Å
α	96.354 ± 0.002°
β	97.197 ± 0.002°
γ	103.994 ± 0.001°
Cell volume	2268.37 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	199.99 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
264904 (current)	2021-05-05	cif/ Updating files of 7706795, 7706796, 7706797 Original log message: Adding full bibliography for 7706795--7706797.cif.	7706795.cif
262902	2021-03-09	cif/ Adding structures of 7706795, 7706796, 7706797 via cif-deposit CGI script.	7706795.cif