Crystallography Open Database

Information card for entry 4118686

Preview

Coordinates	4118686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C127.5 H201.5 Si11
Calculated formula	C127.5 H201.501 Si11
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	24.30088 ± 0.00011 Å
b	31.59551 ± 0.00013 Å
c	35.05545 ± 0.00016 Å
α	90°
β	106.653 ± 0.0005°
γ	90°
Cell volume	25786.6 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
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.	4118686.cif
76238	2013-03-17	cif/ Adding structures of 4118686 via cif-deposit CGI script.	4118686.cif