Crystallography Open Database

Information card for entry 1564956

Preview

Coordinates	1564956.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CuI(14-N~2~S~2~)]OTf
Formula	C11 H22 Cu F3 N2 O3 S3
Calculated formula	C11 H22 Cu F3 N2 O3 S3
SMILES	[Cu]123[S]4CCC[NH]2CC[S]1CCC[NH]3CC4.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.
Authors of publication	Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried
Journal of publication	Faraday discussions
Year of publication	2022
Journal volume	234
Journal issue	0
Pages of publication	70 - 85
a	8.7939 ± 0.0006 Å
b	14.9481 ± 0.0011 Å
c	13.6317 ± 0.001 Å
α	90°
β	102.586 ± 0.004°
γ	90°
Cell volume	1748.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0462
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
275781 (current)	2022-06-06	cif/ Updating files of 1564950, 1564951, 1564952, 1564953, 1564954, 1564955, 1564956, 1564957, 1564958, 1564959, 1564960 Original log message: Adding full bibliography for 1564950--1564960.cif.	1564956.cif
269983	2021-10-17	cif/ Adding structures of 1564950, 1564951, 1564952, 1564953, 1564954, 1564955, 1564956, 1564957, 1564958, 1564959, 1564960 via cif-deposit CGI script.	1564956.cif