Crystallography Open Database

Information card for entry 4102783

Preview

Coordinates	4102783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 Si5
Calculated formula	C54 H66 Si5
SMILES	[Si]123[Si]([Si]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([Si]2(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[Si]3(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Synthesis of a Pentasilapropellane. Exploring the Nature of a Stretched Silicon-Silicon Bond in a Nonclassical Molecule
Authors of publication	Dominik Nied; Ralf Köppe; Wim Klopper; Hansgeorg Schnöckel; Frank Breher
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10264 - 10265
a	8.5116 ± 0.0017 Å
b	26.887 ± 0.005 Å
c	41.174 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	9423 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1069
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.1776
Weighted residual factors for all reflections included in the refinement	0.1813
Goodness-of-fit parameter for all reflections included in the refinement	1.38
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
178773 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27.	4102783.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102783.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102783.cif
25700	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102783 via cif-deposit CGI script.	4102783.cif