Crystallography Open Database

Information card for entry 1515590

Preview

Coordinates	1515590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H52 N4 S4
Calculated formula	C68 H52 N4 S4
SMILES	c12c3c4c5c6c1c1c7c(c6c(c6c5c5c(c4c4c(c3c(c3c2c2c1cc(s2)CCCC)cc(s3)CCCC)cccc4)cc(s5)CCCC)cc(s6)CCCC)cccc7.N#CC(=c1ccc(cc1)=C(C#N)C#N)C#N
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	13.742 ± 0.002 Å
b	21.483 ± 0.004 Å
c	17.611 ± 0.003 Å
α	90°
β	96.049 ± 0.003°
γ	90°
Cell volume	5170.2 ± 1.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1773
Weighted residual factors for all reflections included in the refinement	0.205
Goodness-of-fit parameter for all reflections included in the refinement	1.287
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.	1515590.cif
111875	2014-04-28	cif/ Adding structures of 1515588, 1515589, 1515590, 1515591 via cif-deposit CGI script.	1515590.cif