Crystallography Open Database

Information card for entry 8000396

Preview

Coordinates	8000396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 Cu4 I4 N4
Calculated formula	C32 H44 Cu4 I4 N4
SMILES	[I]12[Cu]3456([I]7[Cu]89%104([I]4[Cu]1579([Cu]26%104([I]38)[NH2][C@@H](c1ccccc1)C)[NH2][C@@H](c1ccccc1)C)[NH2][C@H](C)c1ccccc1)[NH2][C@@H](c1ccccc1)C
Title of publication	Circularly Polarized Luminescence from Chiral Tetranuclear Copper(I) Iodide Clusters.
Authors of publication	Yao, Li; Niu, Guangda; Li, Junze; Gao, Liang; Luo, Xufeng; Xia, Bing; Liu, Yuhao; Du, Peipei; Li, Dehui; Chen, Chao; Zheng, Youxuan; Xiao, Zewen; Tang, Jiang
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Pages of publication	1255 - 1260
a	7.54153 ± 0.00019 Å
b	12.0777 ± 0.0004 Å
c	45.1161 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4109.4 ± 0.2 Å³
Cell temperature	295.65 ± 0.1 K
Ambient diffraction temperature	295.65 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247448 (current)	2020-02-02	cif/ Adding structures of 8000396 via cif-deposit CGI script.	8000396.cif