Crystallography Open Database

Information card for entry 1515589

Preview

Coordinates	1515589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.33 H50.67 S4
Calculated formula	C58.3333 H50.6667 S4
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	27.556 ± 0.0011 Å
b	16.5467 ± 0.0007 Å
c	28.5253 ± 0.0012 Å
α	90°
β	94.415 ± 0.001°
γ	90°
Cell volume	12967.8 ± 0.9 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	3
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	0.0997
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.275
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.	1515589.cif
111875	2014-04-28	cif/ Adding structures of 1515588, 1515589, 1515590, 1515591 via cif-deposit CGI script.	1515589.cif