Crystallography Open Database

Information card for entry 1569696

Preview

Coordinates	1569696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H38 Cl2 Cu F6 N4 O2 P
Calculated formula	C45 H38 Cl2 Cu F6 N4 O2 P
SMILES	[Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[n]1ccc(c3ccc4c(cc[n]2c4c13)C=O)C=O.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Optical detection of alcohols with a Cu(I)HETPHEN complex by reversible aldehyde to hemiacetal conversion.
Authors of publication	Wang, Lei; Xie, Zhu-Lin; Li, Xin; Lynch, Vincent M.; Mulfort, Karen L.
Journal of publication	The Analyst
Year of publication	2023
Journal volume	148
Journal issue	18
Pages of publication	4274 - 4278
a	13.52666 ± 0.00016 Å
b	18.9337 ± 0.0002 Å
c	17.8755 ± 0.0003 Å
α	90°
β	106.542 ± 0.0013°
γ	90°
Cell volume	4388.6 ± 0.11 Å³
Cell temperature	100.02 ± 0.13 K
Ambient diffraction temperature	100.02 ± 0.13 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
286692 (current)	2023-10-06	cif/ Updating files of 1569695, 1569696 Original log message: Adding full bibliography for 1569695--1569696.cif.	1569696.cif
285802	2023-08-18	cif/ Adding structures of 1569695, 1569696 via cif-deposit CGI script.	1569696.cif