Crystallography Open Database

Information card for entry 7246393

Preview

Coordinates	7246393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O4 S2
Calculated formula	C14 H12 O4 S2
SMILES	s1c2c(C3(OCCO3)C3(OCCO3)c3c2scc3)cc1
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	13.9393 ± 0.0003 Å
b	12.5328 ± 0.0002 Å
c	7.4066 ± 0.0001 Å
α	90°
β	96.018 ± 0.002°
γ	90°
Cell volume	1286.79 ± 0.04 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
281305 (current)	2023-03-04	cif/ Adding structures of 7246393, 7246394 via cif-deposit CGI script.	7246393.cif