Crystallography Open Database

Information card for entry 7041443

Preview

Coordinates	7041443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H40 Cl Cu N2 P2
Calculated formula	C43 H40 Cl Cu N2 P2
SMILES	[Cu](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(N(C)C)cc1
Title of publication	A series of pure-blue-light emitting Cu(i) complexes with thermally activated delayed fluorescence: structural, photophysical, and computational studies.
Authors of publication	Huang, Chun-Hua; Wen, Meng; Wang, Chun-Ya; Lu, Yong-Feng; Huang, Xi-He; Li, Hao-Hong; Wu, Shu-Ting; Zhuang, Nai-Feng; Hu, Xiao-Lin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	5
Pages of publication	1413 - 1419
a	10.703 ± 0.002 Å
b	13.275 ± 0.003 Å
c	15.304 ± 0.003 Å
α	82.69 ± 0.03°
β	71.74 ± 0.03°
γ	68.34 ± 0.03°
Cell volume	1919 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
191656 (current)	2017-02-04	cif/ Updating files of 7041442, 7041443, 7041444, 7041445 Original log message: Adding full bibliography for 7041442--7041445.cif.	7041443.cif
189136	2016-12-15	cif/ Adding structures of 7041442, 7041443, 7041444, 7041445 via cif-deposit CGI script.	7041443.cif