Crystallography Open Database

Information card for entry 4119626

4119625 << 4119626 >> 4119627

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Structure parameters

Formula	C28 H36 Br F3 I3 N
Calculated formula	C28 H36 Br F3 I3 N
SMILES	IC#Cc1c(F)c(c(F)c(c1F)C#CI)C#CI.[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Expanded Halogen-Bonded Anion Organic Networks with Star-Shaped Iodoethynyl-Substituted Molecules: From Corrugated 2D Hexagonal Lattices to Pyrite-Type 2-Fold Interpenetrated Cubic Lattices
Authors of publication	Julien Lieffrig; Olivier Jeannin; Marc Fourmigué
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6200 - 6210
a	14.2433 ± 0.0004 Å
b	13.546 ± 0.0004 Å
c	17.5077 ± 0.0004 Å
α	90°
β	91.861 ± 0.002°
γ	90°
Cell volume	3376.15 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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