Crystallography Open Database

Information card for entry 4114342

Preview

Coordinates	4114342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H50 Li2 N2 O
Calculated formula	C25 H50 Li2 N2 O
SMILES	[Li]12([CH](C)(C)[Li]([CH]2(C)C)[O](CC)CC)[N]23C[C@H]4[C@H]5CCCC[N]15C[C@H](C4)[C@@H]2CCCC3
Title of publication	The Crystal Structures of the Chiral Alkyllithium Bases [n-BuLi.(-)-Sparteine]2 and [Et2O.(i-PrLi)2.(-)-Sparteine]
Authors of publication	Carsten Strohmann; Katja Strohfeldt; Daniel Schildbach
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13672 - 13673
a	12.7609 ± 0.0007 Å
b	11.7641 ± 0.0007 Å
c	18.4451 ± 0.0011 Å
α	90°
β	105.703 ± 0.001°
γ	90°
Cell volume	2665.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178914 (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 4/11/43.	4114342.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114342.cif
67639	2012-10-01	cif/ Adding structures of 4114342 via cif-deposit CGI script.	4114342.cif