Crystallography Open Database

Information card for entry 2108037

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Structure parameters

Formula	C31 H24 Br F2 P
Calculated formula	C31 H24 Br F2 P
SMILES	[Br-].[P+](C(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis
Authors of publication	Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	2
a	10.7103 ± 0.0004 Å
b	18.0967 ± 0.0006 Å
c	13.6486 ± 0.0005 Å
α	90°
β	96.2767 ± 0.0017°
γ	90°
Cell volume	2629.53 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
194251 (current)	2017-03-15	cif/ hkl/ Adding structures of 2108030, 2108031, 2108032, 2108033, 2108034, 2108035, 2108036, 2108037 via cif-deposit CGI script.	2108037.cif 2108037.hkl