Crystallography Open Database

Information card for entry 8106912

Preview

Coordinates	8106912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O S2
Calculated formula	C19 H20 N2 O S2
SMILES	S(C(SC)=C(C(=N\Nc1ccccc1)\C)C(=O)c1ccccc1)C
Title of publication	Crystal structure of (E)-2-(bis(methylthio)methylene)-1-phenyl-3-(2-phenylhydrazono)butan-1-one, C19H20N2OS2
Authors of publication	Mabkhot, Yahia N.; Barakat, Assem; Al-Showiman, Salim S.; Soliman, Saied M.; Frey, Wolfgang; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	475 - 476
a	10.6164 ± 0.0009 Å
b	8.4131 ± 0.0006 Å
c	20.2448 ± 0.0016 Å
α	90°
β	100.021 ± 0.004°
γ	90°
Cell volume	1780.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0351
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
281804 (current)	2023-03-10	cif/ Adding structures of 8106912 via cif-deposit CGI script.	8106912.cif