Crystallography Open Database

Information card for entry 4068927

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Structure parameters

Formula	C20 H37 Li N4
Calculated formula	C20 H37 Li N4
SMILES	N(C(=C)c1ccccc1)(CCC)[Li]12[N](C)(C)CC[N]1(C)CC[N]2(C)C
Title of publication	Thermodynamically Favored Anion Rearrangements in Li and Na Complexes of (S)-N-α-(Methylbenzyl)allylamine
Authors of publication	Andrews, Philip C.; Koutsaplis, Magdaline; Robertson, Evan G.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1697
a	9.0521 ± 0.0018 Å
b	29.043 ± 0.006 Å
c	16.517 ± 0.003 Å
α	90°
β	92.25 ± 0.03°
γ	90°
Cell volume	4339 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1749
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2383
Weighted residual factors for all reflections included in the refinement	0.285
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068927.cif
178579	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068927.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068927.cif
40048	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068927, 4068928, 4068929 via cif-deposit CGI script.	4068927.cif