Crystallography Open Database

Information card for entry 7041444

Preview

Coordinates	7041444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 Cu I N2 O1.5 P2
Calculated formula	C45 H43 Cu I N2 O1.5 P2
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	28.381 ± 0.006 Å
b	18.459 ± 0.004 Å
c	17.95 ± 0.004 Å
α	90°
β	119.86 ± 0.03°
γ	90°
Cell volume	8155 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7041444.cif
189136	2016-12-15	cif/ Adding structures of 7041442, 7041443, 7041444, 7041445 via cif-deposit CGI script.	7041444.cif