Crystallography Open Database

Information card for entry 7215747

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Structure parameters

Formula	C16 H10 F8 I2 O3 S
Calculated formula	C16 H10 F8 I2 O3 S
SMILES	Ic1c(F)c(F)c(O)c(c1F)F.Ic1c(F)c(F)c(c(F)c1F)O.S1(CCCC1)=O
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	9.1682 ± 0.0014 Å
b	9.4618 ± 0.0016 Å
c	12.3198 ± 0.0016 Å
α	75.183 ± 0.014°
β	74.084 ± 0.013°
γ	79.202 ± 0.014°
Cell volume	985.6 ± 0.3 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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