Crystallography Open Database

Information card for entry 8106911

Preview

Coordinates	8106911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O2 S2
Calculated formula	C13 H14 O2 S2
SMILES	S(C(=C(C(=O)C)C(=O)c1ccccc1)SC)C
Title of publication	Crystal structure of 2-(bis(methylthio)methylene)-1-phenylbutane-1,3-dione, C13H14O2S2
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	473 - 474
a	8.097 ± 0.0009 Å
b	8.8152 ± 0.001 Å
c	9.8217 ± 0.001 Å
α	76.269 ± 0.005°
β	69.539 ± 0.004°
γ	82.065 ± 0.005°
Cell volume	636.87 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
281803 (current)	2023-03-10	cif/ Adding structures of 8106911 via cif-deposit CGI script.	8106911.cif