Crystallography Open Database

Information card for entry 1560208

Preview

Coordinates	1560208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H66 Cu3 N9
Calculated formula	C63 H66 Cu3 N9
SMILES	[Cu]1n2c(c(c([n]2[Cu]n2c(c(CCCCn3c4ccccc4c4ccccc34)c([n]2[Cu]n2[n]1c(c(c2C)CCCCn1c2ccccc2c2c1cccc2)C)C)C)C)CCCCn1c2ccccc2c2c1cccc2)C
Title of publication	Pressure-induced phosphorescence enhancement and piezochromism of a carbazole-based cyclic trinuclear Cu(i) complex
Authors of publication	Xie, Mo; Chen, Xiao-Ru; Wu, Kun; Lu, Zhou; Wang, Kai; Li, Nan; Wei, Rong-Jia; Zhan, Shun-Ze; Ning, Guo-Hong; Zou, Bo; Li, Dan
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	12
Pages of publication	4425 - 4431
a	9.7333 ± 0.001 Å
b	27.941 ± 0.002 Å
c	42.675 ± 0.004 Å
α	75.096 ± 0.007°
β	83.457 ± 0.007°
γ	84.935 ± 0.007°
Cell volume	11121.3 ± 1.8 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.5885
Residual factor for significantly intense reflections	0.1609
Weighted residual factors for significantly intense reflections	0.2386
Weighted residual factors for all reflections included in the refinement	0.4138
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1560208.cif
263709	2021-04-05	cif/ Updating files of 1560208, 1560209, 1560210 Original log message: Adding full bibliography for 1560208--1560210.cif.	1560208.cif
261312	2021-01-30	cif/ Adding structures of 1560208, 1560209, 1560210 via cif-deposit CGI script.	1560208.cif