Crystallography Open Database

Information card for entry 7158365

Preview

Coordinates	7158365.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPEA
Chemical name	2,6,9,10-tetrakis(phenylethynyl)anthracene
Formula	C46 H26
Calculated formula	C46 H26
SMILES	c12c(c3c(c(c1ccc(c2)C#Cc1ccccc1)C#Cc1ccccc1)cc(C#Cc1ccccc1)cc3)C#Cc1ccccc1
Title of publication	Multi-fold Sonogashira coupling: a new and convenient approach to obtain tetraalkynyl anthracenes with tunable photophysical properties.
Authors of publication	Islam, Khadimul; Narjinari, Himani; Bisarya, Akshara; Kumar, Akshai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	44
Pages of publication	9692 - 9704
a	9.8457 ± 0.0007 Å
b	19.1932 ± 0.0016 Å
c	17.0462 ± 0.0014 Å
α	90°
β	101.212 ± 0.002°
γ	90°
Cell volume	3159.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
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	0.0911
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
271207 (current)	2021-12-07	cif/ Updating files of 7158365, 7158366, 7158367, 7158368, 7158369, 7158370 Original log message: Adding full bibliography for 7158365--7158370.cif.	7158365.cif
270190	2021-11-02	cif/ Adding structures of 7158365, 7158366, 7158367, 7158368, 7158369, 7158370 via cif-deposit CGI script.	7158365.cif