Crystallography Open Database

Information card for entry 7246394

Preview

Coordinates	7246394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O4 S2
Calculated formula	C14 H12 O4 S2
SMILES	s1c2c(cc1)C13OCCOC3(OCCO1)c1c2scc1
Title of publication	Facile dione protection to benzo[1,2-<i>b</i>:6,5-<i>b</i>']dithiophene-4,5-dione (BDTD) in triggering ultraviolet emission - A new member of the emissive 3,3'-bridged dithiophenes.
Authors of publication	Li, Chengpeng; Kiefel, Milton J.
Journal of publication	RSC advances
Year of publication	2023
Journal volume	13
Journal issue	7
Pages of publication	4713 - 4720
a	11.3942 ± 0.0002 Å
b	8.4872 ± 0.0002 Å
c	13.8579 ± 0.0003 Å
α	90°
β	103.512 ± 0.002°
γ	90°
Cell volume	1303.03 ± 0.05 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0293
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281305 (current)	2023-03-04	cif/ Adding structures of 7246393, 7246394 via cif-deposit CGI script.	7246394.cif