Crystallography Open Database

Information card for entry 2229838

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Structure parameters

Chemical name	2,5-Bis(4-fluorophenyl)-2-methylsulfanyl-1-benzofuran
Formula	C21 H14 F2 O S
Calculated formula	C21 H14 F2 O S
SMILES	S(c1c2cc(ccc2oc1c1ccc(F)cc1)c1ccc(F)cc1)C
Title of publication	2,5-Bis(4-fluorophenyl)-2-methylsulfanyl-1-benzofuran
Authors of publication	Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o782
a	10.7673 ± 0.0007 Å
b	7.2986 ± 0.0005 Å
c	11.5145 ± 0.0008 Å
α	90°
β	116.124 ± 0.001°
γ	90°
Cell volume	812.44 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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