Crystallography Open Database

Information card for entry 1543324

Preview

Coordinates	1543324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H10 F10 S2
Calculated formula	C36 H10 F10 S2
SMILES	s1c2c3cc4c(c5sc6c(c5c4c4c(F)c(F)c(F)c(F)c4F)cccc6)cc3c(c2c2c1cccc2)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Indacenodibenzothiophenes: synthesis, optoelectronic properties and materials applications of molecules with strong antiaromatic character
Authors of publication	Marshall, Jonathan L.; Uchida, Kazuyuki; Frederickson, Conerd K.; Schütt, Christian; Zeidell, Andrew M.; Goetz, Katelyn P.; Finn, Tristan W.; Jarolimek, Karol; Zakharov, Lev N.; Risko, Chad; Herges, Rainer; Jurchescu, Oana D.; Haley, Michael M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	5547
a	9.5254 ± 0.0003 Å
b	12.2658 ± 0.0005 Å
c	24.0109 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2805.35 ± 0.17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185160 (current)	2016-08-07	cif/ Updating files of 1543324, 1543325, 1543326, 1543327 Original log message: Adding full bibliography for 1543324--1543327.cif.	1543324.cif
182954	2016-05-14	cif/ Adding structures of 1543324, 1543325, 1543326, 1543327 via cif-deposit CGI script.	1543324.cif