Crystallography Open Database

Information card for entry 4118685

Preview

Coordinates	4118685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H138 Si6
Calculated formula	C90 H138 Si6
Title of publication	Contraction and Expansion of the Silicon Scaffold of Stable Si6R6 Isomers
Authors of publication	Kai Abersfelder; Adam Russell; Henry S. Rzepa; Andrew J. P. White; Peter R. Haycock; David Scheschkewitz
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	16008 - 16016
a	14.9868 ± 0.0005 Å
b	17.1992 ± 0.0006 Å
c	17.4782 ± 0.0006 Å
α	73.888 ± 0.003°
β	83.705 ± 0.003°
γ	85.808 ± 0.003°
Cell volume	4297.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.116
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2762
Weighted residual factors for all reflections included in the refinement	0.2868
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178957 (current)	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 4/11/86.	4118685.cif
76237	2013-03-17	cif/ Adding structures of 4118685 via cif-deposit CGI script.	4118685.cif