Crystallography Open Database

Information card for entry 1504623

Preview

Coordinates	1504623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 F6 S2
Calculated formula	C38 H36 F6 S2
SMILES	s1c2c(c3c1c(c1c4c(sc1c3CCCCCC)c(F)c(c(F)c4F)C#CCC)CCCCCC)c(F)c(F)c(c2F)C#CCC
Title of publication	Highly fluorinated benzobisbenzothiophenes.
Authors of publication	Wang, Yongfeng; Parkin, Sean R.; Gierschner, Johannes; Watson, Mark D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3307 - 3310
a	15.3542 ± 0.0003 Å
b	4.9003 ± 0.0001 Å
c	21.7359 ± 0.0004 Å
α	90°
β	96.509 ± 0.001°
γ	90°
Cell volume	1624.87 ± 0.05 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
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.	1504623.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504623.cif
42230	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504618, 1504619, 1504620, 1504621, 1504622, 1504623 via cif-deposit CGI script.	1504623.cif