Crystallography Open Database

Information card for entry 4110654

Preview

Coordinates	4110654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32 Li2 N2 O2
Calculated formula	C16 H32 Li2 N2 O2
SMILES	[Li]123[O](C)CC[N]1(C)CC(=C)[CH2]2[Li]12[O](C)CC[N]1(C)CC(=C)[CH2]23
Title of publication	Perturbation of Conjugation in Internally Solvated Allylic Lithium Compounds: Variation of Ligand Structure. NMR and X-ray Crystallography
Authors of publication	Gideon Fraenkel; Judith Gallucci; Hua Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8211 - 8216
a	7.446 ± 0.001 Å
b	8.187 ± 0.001 Å
c	8.583 ± 0.002 Å
α	106.77 ± 0.01°
β	98.97 ± 0.01°
γ	94.35 ± 0.01°
Cell volume	490.79 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0508
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for all reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections	1.046
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178877 (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 4/11/06.	4110654.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110654.cif
59470	2012-06-12	cif/ Adding structures of 4110654 via cif-deposit CGI script.	4110654.cif