Crystallography Open Database

Information card for entry 4119629

4119628 << 4119629 >> 4119630

Preview

Coordinates	4119629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H15 Br F6 I6 S
Calculated formula	C42 H15 Br F6 I6 S
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	11.7331 ± 0.0006 Å
b	15.225 ± 0.001 Å
c	25.0661 ± 0.0016 Å
α	90°
β	97.115 ± 0.002°
γ	90°
Cell volume	4443.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0279
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4119629.cif
103804	2014-03-07	cif/ Adding structures of 4119629 via cif-deposit CGI script.	4119629.cif