Crystallography Open Database

Information card for entry 1504619

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Structure parameters

Formula	C20 F14 S2
Calculated formula	C20 F14 S2
SMILES	s1c2c(F)c(c(F)c(F)c2c2c1c(F)c1c3c(sc1c2F)c(F)c(c(F)c3F)C(F)(F)F)C(F)(F)F
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	7.7116 ± 0.0015 Å
b	6.3972 ± 0.0013 Å
c	17.574 ± 0.003 Å
α	90°
β	98.04 ± 0.03°
γ	90°
Cell volume	858.5 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.167
Residual factor for significantly intense reflections	0.1613
Weighted residual factors for significantly intense reflections	0.4731
Weighted residual factors for all reflections included in the refinement	0.4768
Goodness-of-fit parameter for all reflections included in the refinement	2.33
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504619.cif
215051	2019-05-13	cif/1 Fixing Z values and formulae	1504619.cif
176729	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.	1504619.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504619.cif
42230	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504618, 1504619, 1504620, 1504621, 1504622, 1504623 via cif-deposit CGI script.	1504619.cif