Crystallography Open Database

Information card for entry 4119618

4119617 << 4119618 >> 4119619

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Structure parameters

Formula	C21 H27 F3 Si3
Calculated formula	C21 H27 F3 Si3
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	12.3731 ± 0.0003 Å
b	12.3731 ± 0.0003 Å
c	9.802 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	1299.58 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119618.cif
178967	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96.	4119618.cif
103793	2014-03-07	cif/ Adding structures of 4119618 via cif-deposit CGI script.	4119618.cif