Crystallography Open Database

Information card for entry 4117316

Preview

Coordinates	4117316.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1
Formula	C16 H26 Li2 O4 S2
Calculated formula	C16 H26 Li2 O4 S2
Title of publication	Aggregation of Donor Base Stabilized 2-Thienyllithium in a Single Crystal and in Solution: Distances from X-ray Diffraction and the Nuclear Overhauser Effect
Authors of publication	Markus Granitzka; Ann-Christin Pöppler; Eike K. Schwarze; Daniel Stern; Thomas Schulz; Michael John; Regine Herbst-Irmer; Sushil K. Pandey; Dietmar Stalke
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1344 - 1351
a	8.625 ± 0.002 Å
b	10.471 ± 0.002 Å
c	12.749 ± 0.002 Å
α	76.66 ± 0.02°
β	81.73 ± 0.02°
γ	67.47 ± 0.02°
Cell volume	1032.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178944 (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 4/11/73.	4117316.cif
74386	2013-02-26	cif/ Adding structures of 4117316 via cif-deposit CGI script.	4117316.cif