Crystallography Open Database

Information card for entry 8106928

Preview

Coordinates	8106928.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'Compound Y11'
Formula	C19 H17.75 O4.13 S2
Calculated formula	C19 H17.77 O4.13 S2
Title of publication	Crystal structure of diethyl-3-methyl-4-phenylthieno[2,3-b]thiophene-2,5-dicarboxylate, C19H18O4S2
Authors of publication	Mabkhot, Yahia N.; Barakat, Assem; Al-Showiman, Salim S.; Frey, Wolfgang; Uzzaman, Shams; 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	521 - 523
a	7.1921 ± 0.0006 Å
b	18.6304 ± 0.0014 Å
c	13.3739 ± 0.0011 Å
α	90°
β	92.681 ± 0.004°
γ	90°
Cell volume	1790 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.099
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281840 (current)	2023-03-13	cif/ Adding structures of 8106928 via cif-deposit CGI script.	8106928.cif