Crystallography Open Database

Information card for entry 2108033

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Structure parameters

Formula	C88 H40 Br2 F12 I12 P2
Calculated formula	C87.996 H39.996 Br2 F12 I12 P1.9998
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	22.3941 ± 0.0015 Å
b	22.3941 ± 0.0015 Å
c	22.3941 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	11230.5 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2108033.cif 2108033.hkl