Crystallography Open Database

Information card for entry 4118684

Preview

Coordinates	4118684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H69 Cl3 Si3
Calculated formula	C45 H69 Cl3 Si3
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	11.00084 ± 0.00017 Å
b	42.3567 ± 0.0006 Å
c	20.2297 ± 0.0003 Å
α	90°
β	90.5529 ± 0.0015°
γ	90°
Cell volume	9425.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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.	4118684.cif
76236	2013-03-17	cif/ Adding structures of 4118684 via cif-deposit CGI script.	4118684.cif