Crystallography Open Database

Information card for entry 8104564

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Coordinates	8104564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N3 O S2 Sn
Calculated formula	C27 H21 N3 O S2 Sn
SMILES	[Sn]1([n]2nc(/N=C/c3c(O)cccc3)sc2S1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	The crystal structure of (E)-2-(((5-((triphenylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol, C27H21N3OS2Sn
Authors of publication	Sun, Junshan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1195 - 1197
a	11.064 ± 0.003 Å
b	11.538 ± 0.003 Å
c	12.257 ± 0.003 Å
α	107.146 ± 0.003°
β	96.968 ± 0.003°
γ	117.85 ± 0.003°
Cell volume	1258.3 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
273048 (current)	2022-02-21	cif/ Adding structures of 8104564 via cif-deposit CGI script.	8104564.cif