Crystallography Open Database

Information card for entry 7052562

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Structure parameters

Formula	C16 H10 Br2 F4 S2
Calculated formula	C16 H10 Br2 F4 S2
SMILES	Brc1c2CSCc3c(c(c(c(c3F)F)CSCc(c1)c(Br)c2)F)F
Title of publication	Substituted diethynyldithia[3.3]paracyclophanes—synthetically more accessible new building blocks for molecular scaffolding
Authors of publication	Xia, Jian-Long; Zhang, Chan; Zhu, Xingxun; Ou, Yaping; Jin, Guo-Jun; Yu, Guang-ao; Liu, Sheng Hua
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	1
Pages of publication	97
a	25.726 ± 0.002 Å
b	28.737 ± 0.003 Å
c	9.0939 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6723 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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