Crystallography Open Database

Information card for entry 4110653

Preview

Coordinates	4110653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Li N3
Calculated formula	C12 H26 Li N3
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	8.582 ± 0.001 Å
b	8.878 ± 0.001 Å
c	18.408 ± 0.002 Å
α	90°
β	102.21 ± 0.01°
γ	90°
Cell volume	1370.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0445
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for all reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections	1.064
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	4110653.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110653.cif
59469	2012-06-12	cif/ Adding structures of 4110653 via cif-deposit CGI script.	4110653.cif