Crystallography Open Database

Information card for entry 4119630

4119629 << 4119630 >> 4119631

Preview

Coordinates	4119630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 Br F6 I6
Calculated formula	C24 Br F6 I6
SMILES	[Br-].C(#Cc1c(F)c(C#CI)c(c(C#CI)c1F)F)I.C(#Cc1c(c(C#CI)c(c(C#CI)c1F)F)F)I
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	22.573 ± 0.005 Å
b	22.573 ± 0.005 Å
c	22.573 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	11502 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	206
Hermann-Mauguin space group symbol	I a -3
Hall space group symbol	-I 2b 2c 3
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4119630.cif
103805	2014-03-07	cif/ Adding structures of 4119630 via cif-deposit CGI script.	4119630.cif