Crystallography Open Database

Information card for entry 4519079

4519078 << 4519079 >> 4519080

Preview

Coordinates	4519079.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-([2,2':5',2''-terthiophene]-5,5''-diyl)bis(2,2-dimethylpropan-1-one)
Formula	C22 H24 O2 S3
Calculated formula	C22 H24 O2 S3
SMILES	s1c(C(=O)C(C)(C)C)ccc1c1sc(cc1)c1sc(cc1)C(=O)C(C)(C)C
Title of publication	Terminal Terthiophenediones: Fast-Decay Fluorescent Dyes and Their Efficient Syntheses
Authors of publication	Langhals, Heinz; Schlücker, Thorben; Reiners, Felix; Karaghiosoff, Konstantin
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	38
Pages of publication	24973 - 24980
a	5.9104 ± 0.0013 Å
b	11.2158 ± 0.0016 Å
c	31.305 ± 0.008 Å
α	90°
β	90.21 ± 0.02°
γ	90°
Cell volume	2075.2 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1885
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
269501 (current)	2021-10-03	cif/ Adding structures of 4519079 via cif-deposit CGI script.	4519079.cif