Crystallography Open Database

Information card for entry 1552302

Preview

Coordinates	1552302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H126 Cu15 N O3
Calculated formula	C84 H72 Cu15 N O3
SMILES	[C]1(#CC(C)(C)C)[Cu]2[C]34#[C](C(C)(C)C)[Cu]4[C](#CC(C)(C)C)[Cu][C]4(#CC(C)(C)C)[Cu]5[C]6#[C]([Cu]6[C](#CC(C)(C)C)[Cu]6[C]7(#CC(C)(C)C)[Cu](ON(=O)=O)[C]89#[C](C(C)(C)C)[Cu]%109[C]9(#CC(C)(C)C)[Cu]%112([Cu]3[C]%10#CC(C)(C)C)[C](#CC(C)(C)C)[Cu]([C]25(#[C](C(C)(C)C)[Cu]82)[Cu]49)([C]26#[C](C(C)(C)C)[Cu]12)[Cu]17[C]%11#[C]1C(C)(C)C)C(C)(C)C
Title of publication	Core-Dependent Properties of Copper Nanoclusters: Valence-Pure Nanoclusters as NIR TADF Emitters and Mixed-Valence Ones as Semiconductors
Authors of publication	Zhang, Li-Min; Zhou, Guodong; Zhou, Guoqing; Lee, Hung Kay; Zhao, Ni; Prezhdo, Oleg V.; Mak, Thomas C. W.
Journal of publication	Chemical Science
Year of publication	2019
a	49.115 ± 0.01 Å
b	15.305 ± 0.003 Å
c	28.157 ± 0.005 Å
α	90°
β	112.054 ± 0.01°
γ	90°
Cell volume	19617 ± 7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.1982
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.2704
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
218077 (current)	2019-09-08	cif/ Adding structures of 1552302, 1552303, 1552304, 1552305, 1552306, 1552307 via cif-deposit CGI script.	1552302.cif