Crystallography Open Database

Information card for entry 1543326

Preview

Coordinates	1543326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H36.5 Cl1.5 S2
Calculated formula	C44.5 H36.5 Cl1.5 S2
SMILES	ClC(Cl)Cl.s1c2c(c3cc4c5c6ccccc6sc5c(c4cc3c2c2ccccc12)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
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	13.7863 ± 0.0011 Å
b	37.373 ± 0.003 Å
c	7.098 ± 0.0006 Å
α	90°
β	100.313 ± 0.005°
γ	90°
Cell volume	3598.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1126
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1903
Weighted residual factors for all reflections included in the refinement	0.2203
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1543326.cif
182954	2016-05-14	cif/ Adding structures of 1543324, 1543325, 1543326, 1543327 via cif-deposit CGI script.	1543326.cif