Crystallography Open Database

Information card for entry 2108035

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Structure parameters

Formula	C52 H26 Br F6 I6 N2 P
Calculated formula	C52 H26 Br F6 I6 N2 P
SMILES	c1(c(c(c(c(c1F)C#CI)F)C#CI)F)C#CI.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].c1(c(c(c(c(c1F)C#CI)F)C#CI)F)C#CI.N#CC
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	10.5544 ± 0.0003 Å
b	16.4031 ± 0.0004 Å
c	30.8221 ± 0.0008 Å
α	90°
β	96.1095 ± 0.0012°
γ	90°
Cell volume	5305.8 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108035.cif 2108035.hkl
194251	2017-03-15	cif/ hkl/ Adding structures of 2108030, 2108031, 2108032, 2108033, 2108034, 2108035, 2108036, 2108037 via cif-deposit CGI script.	2108035.cif 2108035.hkl