Crystallography Open Database

Information card for entry 1543372

Preview

Coordinates	1543372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H20 S2 Si5
Calculated formula	C4.57143 H13.1429 S0.571429 Si2
Title of publication	Conformations of cyclopentasilane stereoisomers control molecular junction conductance
Authors of publication	Li, Haixing; Garner, Marc H.; Shangguan, Zhichun; Zheng, Qianwen; Su, Timothy A.; Neupane, Madhav; Li, Panpan; Velian, Alexandra; Steigerwald, Michael L.; Xiao, Shengxiong; Nuckolls, Colin; Solomon, Gemma C.; Venkataraman, Latha
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5657
a	9.1567 ± 0.0003 Å
b	10.4987 ± 0.0003 Å
c	16.4783 ± 0.0004 Å
α	74.597 ± 0.002°
β	82.414 ± 0.002°
γ	81.243 ± 0.002°
Cell volume	1502.43 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.227
Goodness-of-fit parameter for all reflections included in the refinement	1.729
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
186332 (current)	2016-09-10	cif/ Updating files of 1543372 Original log message: Adding full bibliography for 1543372.cif.	1543372.cif
183157	2016-05-31	cif/ Adding structures of 1543372 via cif-deposit CGI script.	1543372.cif