Crystallography Open Database

Information card for entry 7244740

Preview

Coordinates	7244740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 S5
Calculated formula	C22 H16 S5
Title of publication	Synthesis and crystal structure of a sulphur-bridged molecular hoop consisting of 5,7,12,14-tetrathiapentacene
Authors of publication	Ueda, Masafumi; Mazaki, Yasuhiro
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	18
Pages of publication	10870 - 10874
a	10.4234 ± 0.0005 Å
b	10.8106 ± 0.0005 Å
c	11.3323 ± 0.0003 Å
α	93.809 ± 0.003°
β	104.307 ± 0.004°
γ	118.489 ± 0.005°
Cell volume	1061.75 ± 0.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7244740.html