Crystallography Open Database

Information card for entry 4121301

Preview

Coordinates	4121301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H46 N4 Si3
Calculated formula	C33 H46 N4 Si3
Title of publication	Silicon Ring Strain Creates High-Conductance Pathways in Single-Molecule Circuits
Authors of publication	Timothy A. Su; Jonathan R. Widawsky; Haixing Li; Rebekka S. Klausen; James L. Leighton; Michael L. Steigerwald; Latha Venkataraman; Colin Nuckolls
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18331 - 18334
a	19.61 ± 0.003 Å
b	18.285 ± 0.002 Å
c	9.2215 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3306.5 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1528
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	1
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121301.cif
107498	2014-03-19	cif/ Adding structures of 4121301 via cif-deposit CGI script.	4121301.cif