Crystallography Open Database

Information card for entry 1543327

Preview

Coordinates	1543327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H52 S2 Si2
Calculated formula	C46 H52 S2 Si2
SMILES	s1c2c3c(c(c2c2c1cccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c2sc4c(c2c(c1c3)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc4
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	8.041 ± 0.003 Å
b	11.32 ± 0.004 Å
c	12.549 ± 0.005 Å
α	106.204 ± 0.011°
β	106.976 ± 0.009°
γ	99.176 ± 0.011°
Cell volume	1012.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1488
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
185160 (current)	2016-08-07	cif/ Updating files of 1543324, 1543325, 1543326, 1543327 Original log message: Adding full bibliography for 1543324--1543327.cif.	1543327.cif
182954	2016-05-14	cif/ Adding structures of 1543324, 1543325, 1543326, 1543327 via cif-deposit CGI script.	1543327.cif