Crystallography Open Database

Information card for entry 3000486

Preview

No preview available: structure is on hold until 2024-07-25

Coordinates	Coordinates are not available: structure is on hold until 2024-07-25

Structure parameters

Chemical name	4,7-bis[(4-(N,N-diphenylamino)phenylethynyl]benzo[1,2,3]thiadiazole
Formula	C47 H31 Cl3 N4 S
Authors of publication	Rakovský, Erik; Hrobárik, Peter
Journal of publication	To be published
a	10.3123 ± 0.0001 Å
b	15.4065 ± 0.0002 Å
c	24.0862 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3826.73 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.0314
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	No
Has disorder	No
Has F_obs	No

Version history

Not available for prepublication material.