Crystallography Open Database

Information card for entry 8105103

Preview

Coordinates	8105103.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Catena((E)-2-(((5-((trimethylstannyl)thio)-1,3,4-thiadiazol-2- yl)imino)methyl)phenol)
Formula	C12 H15 N3 O S2 Sn
Calculated formula	C12 H15 N3 O S2 Sn
SMILES	[Sn](Sc1nnc(/N=C/c2c(O)cccc2)s1)(C)(C)C
Title of publication	The crystal structure of catena-poly[(E)-2-(((5-((trimethylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol], C12H15N3OS2Sn
Authors of publication	Sun, Junshan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	347 - 348
a	13.101 ± 0.006 Å
b	11.151 ± 0.005 Å
c	20.855 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	3047 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
274793 (current)	2022-05-02	cif/ Adding structures of 8105103 via cif-deposit CGI script.	8105103.cif