Crystallography Open Database

Information card for entry 4119631

4119630 << 4119631 >> 4119632

Preview

Coordinates	4119631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H30 F12 I14 S2
Calculated formula	C60 H9.9 F12 I14 S1.98
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	22.431 ± 0.0015 Å
b	22.431 ± 0.0015 Å
c	22.431 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	11286.2 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.101
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.2187
Weighted residual factors for all reflections included in the refinement	0.2397
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4119631.cif
103806	2014-03-07	cif/ Adding structures of 4119631 via cif-deposit CGI script.	4119631.cif