Crystallography Open Database

Information card for entry 7241468

Preview

Coordinates	7241468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cl3 N S2 Sn
Calculated formula	C19 H22 Cl3 N S2 Sn
SMILES	[Sn]1(Cl)(SC(=[S]1)N(C(C)C)C(C)C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Title of publication	Experimental and computational evidence for a stabilising C‒Cl(lone-pair)⋯π(chelate-ring) interaction
Authors of publication	Tan, Sang Loon; Lee, See Mun; Lo, Kong Mun; Otero-de-la-Roza, A.; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	1
Pages of publication	119 - 130
a	10.15307 ± 0.00007 Å
b	16.4993 ± 0.00013 Å
c	13.41809 ± 0.0001 Å
α	90°
β	97.0345 ± 0.0007°
γ	90°
Cell volume	2230.86 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0233
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
261586 (current)	2021-02-05	cif/ Updating files of 7241465, 7241466, 7241467, 7241468, 7241469, 7241470 Original log message: Adding full bibliography for 7241465--7241470.cif.	7241468.cif
259292	2020-11-29	cif/ Adding structures of 7241465, 7241466, 7241467, 7241468, 7241469, 7241470 via cif-deposit CGI script.	7241468.cif