Crystallography Open Database

Information card for entry 7710453

Preview

Coordinates	7710453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 F3 N5 O3 S3 Zn
Calculated formula	C21 H28 F3 N5 O3 S3 Zn
SMILES	[Zn]123(SCC[N]3=C(c3[n]1c(C1(SCC[NH]21)C)ccc3)C)[n]1ccc(N(C)C)cc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Cluster Self-Assembly and Anion Binding by Metal Complexes of Non-Innocent Thiazolidinyl-Thiolate Ligands
Authors of publication	Riffel, Madeline N.; Siegel, Lukas; Oliver, Allen Grayson; Tsui, Emily Y.
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.4962 ± 0.0009 Å
b	15.1654 ± 0.0013 Å
c	17.7981 ± 0.0015 Å
α	72.637 ± 0.001°
β	78.326 ± 0.001°
γ	89.942 ± 0.001°
Cell volume	2642.7 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
275932 (current)	2022-06-09	cif/ Adding structures of 7710450, 7710451, 7710452, 7710453, 7710454, 7710455, 7710456, 7710457 via cif-deposit CGI script.	7710453.cif