Crystallography Open Database

Information card for entry 1574115

Preview

Coordinates	1574115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H56 Cu2 I2 O2 P4
Calculated formula	C72 H56 Cu2 I2 O2 P4
SMILES	[I]1[Cu]2([P](c3ccccc3)(c3ccccc4Oc4c([P]2(c2ccccc2)c2ccccc2)cccc3)c2ccccc2)[I][Cu]21[P](c1ccccc1Oc1c(cccc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	CO2-enhanced TADF of an ultra-stable Cu(i) cluster via guest–host π–π interaction
Authors of publication	Zhang, Hong-Jin; Chen, Zong-Ren; Xu, Ji-Tong; Ye, Jia-Wen; Chen, Ling; Chen, Xiao-Ming
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	16
Pages of publication	6872 - 6878
a	13.4634 ± 0.0008 Å
b	18.73432 ± 0.00017 Å
c	23.9159 ± 0.0015 Å
α	90°
β	147.569 ± 0.016°
γ	90°
Cell volume	3235 ± 1.4 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
300608 (current)	2025-07-06	cif/ Updating files of 1574113, 1574114, 1574115, 1574116, 1574117, 1574118 Original log message: Adding full bibliography for 1574113--1574118.cif.	1574115.cif
298361	2025-03-11	cif/ Adding structures of 1574113, 1574114, 1574115, 1574116, 1574117, 1574118 via cif-deposit CGI script.	1574115.cif