Crystallography Open Database

Information card for entry 7238455

Preview

Coordinates	7238455.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,7-Bis-phenylethynyl-2,3-dihydro-thieno[3,4-b][1,4]dioxine
Formula	C22 H14 O2 S
Calculated formula	C22 H14 O2 S
Title of publication	2,5-bis(Arylethynyl)thienyl systems: Preparation and photophysical properties. Part II
Authors of publication	Coombs, Benjamin A.; Rutter, Simon R.; Goeta, Andrés E.; Sparkes, Hazel A.; Batsanov, Andrei S.; Beeby, Andrew
Journal of publication	RSC Advances
Year of publication	2012
Journal volume	2
Journal issue	5
Pages of publication	1870
a	13.288 ± 0.0003 Å
b	5.6186 ± 0.0001 Å
c	22.5335 ± 0.0005 Å
α	90°
β	93.035 ± 0.001°
γ	90°
Cell volume	1679.99 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
244182 (current)	2019-11-28	cif/ Adding structures of 7238455, 7238456, 7238457, 7238458, 7238459, 7238460 via cif-deposit CGI script.	7238455.cif