Crystallography Open Database

Information card for entry 7158370

Preview

Coordinates	7158370.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TTEA
Chemical name	2,6,9,10-tetrakis(p-tolylethynyl)anthracene
Formula	C50 H34
Calculated formula	C50 H34
SMILES	c12c(ccc(C#Cc3ccc(cc3)C)c1)c(C#Cc1ccc(cc1)C)c1cc(ccc1c2C#Cc1ccc(cc1)C)C#Cc1ccc(C)cc1
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	14.929 ± 0.003 Å
b	11.922 ± 0.003 Å
c	10.529 ± 0.002 Å
α	90°
β	92.393 ± 0.007°
γ	90°
Cell volume	1872.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1812
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2604
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7158370.cif
270190	2021-11-02	cif/ Adding structures of 7158365, 7158366, 7158367, 7158368, 7158369, 7158370 via cif-deposit CGI script.	7158370.cif