Crystallography Open Database

Information card for entry 1515588

Preview

Coordinates	1515588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H16 S4
Calculated formula	C40 H16 S4
SMILES	c1cc2c(s1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1scc3)c1ccccc1c5c1c(c4c3c2ccs3)scc1
Title of publication	Shape-shifting in contorted dibenzotetrathienocoronenes
Authors of publication	Chiu, Chien-Yang; Kim, Bumjung; Gorodetsky, Alon A.; Sattler, Wesley; Wei, Sujun; Sattler, Aaron; Steigerwald, Michael; Nuckolls, Colin
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1480
a	3.822 ± 0.0007 Å
b	13.266 ± 0.002 Å
c	13.858 ± 0.002 Å
α	118.434 ± 0.002°
β	93.312 ± 0.003°
γ	94.22 ± 0.003°
Cell volume	612.74 ± 0.17 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 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	0.0711
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515588.cif
111875	2014-04-28	cif/ Adding structures of 1515588, 1515589, 1515590, 1515591 via cif-deposit CGI script.	1515588.cif