Crystallography Open Database

Information card for entry 7215746

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Structure parameters

Formula	C16 H10 Br2 F8 O4 S2
Calculated formula	C16 H10 Br2 F8 O4 S2
SMILES	C1CS(CCS1=O)=O.Brc1c(c(c(c(c1F)F)O)F)F.Brc1c(c(c(c(c1F)F)O)F)F
Title of publication	Competition and cooperation: hydrogen and halogen bonding in co-crystals involving 4-iodotetrafluorobenzoic acid, 4-iodotetrafluorophenol and 4-bromotetrafluorophenol
Authors of publication	Takemura, Akihiro; McAllister, Linda J.; Karadakov, Peter B.; Pridmore, Natalie E.; Whitwood, Adrian C.; Bruce, Duncan W.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	4254
a	5.89886 ± 0.00016 Å
b	21.0112 ± 0.0005 Å
c	16.1143 ± 0.0004 Å
α	90°
β	95.557 ± 0.003°
γ	90°
Cell volume	1987.85 ± 0.09 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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