Crystallography Open Database

Information card for entry 7244036

Preview

Coordinates	7244036.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 stabilising parallel, offset π[C(O)N(H)NC]⋯π(phenyl) interactions in acetohydrazide derivatives
Authors of publication	Tan, Sang Loon; Cardoso, Laura N. F.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	5
Pages of publication	962 - 974
a	10.12941 ± 0.00005 Å
b	16.43674 ± 0.00009 Å
c	13.38681 ± 0.00007 Å
α	90°
β	96.9574 ± 0.0005°
γ	90°
Cell volume	2212.42 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0222
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
272611 (current)	2022-02-04	cif/ Updating files of 7244036, 7244162 Original log message: Adding full bibliography for 7244036--7244162.cif.	7244036.cif
271333	2021-12-11	cif/ Adding structures of 7244036 via cif-deposit CGI script.	7244036.cif