Crystallography Open Database

Information card for entry 4117317

Preview

Coordinates	4117317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H26 Li N3 S
Calculated formula	C13 H26 Li N3 S
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	8.466 ± 0.002 Å
b	15.573 ± 0.003 Å
c	12.226 ± 0.002 Å
α	90°
β	93.36 ± 0.02°
γ	90°
Cell volume	1609.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0467
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4117317.cif
74387	2013-02-26	cif/ Adding structures of 4117317 via cif-deposit CGI script.	4117317.cif