Crystallography Open Database

Information card for entry 4115651

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Structure parameters

Formula	C30 H48 Li2 N2 O2
Calculated formula	C30 H48 Li2 N2 O2
SMILES	[Li]12([O]3CCCC3)[c]3(c(cccc3)C[N]1(C)C(C)C)[Li]1([O]3CCCC3)[c]23c(cccc3)C[N]1(C)C(C)C
Title of publication	Amine-Chelated Aryllithium Reagents Structure and Dynamics
Authors of publication	Hans J. Reich; Wayne S. Goldenberg; Birgir Ö. Gudmundsson; Aaron W. Sanders; Klaus J. Kulicke; Katya Simon; Ilia A. Guzei
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	8067 - 8079
a	8.8594 ± 0.0009 Å
b	9.8398 ± 0.001 Å
c	10.4018 ± 0.0011 Å
α	117.115 ± 0.002°
β	102.521 ± 0.002°
γ	98.701 ± 0.002°
Cell volume	754.58 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0742
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115651.cif
178927	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 4/11/56.	4115651.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115651.cif
69324	2012-12-11	cif/ Adding structures of 4115651 via cif-deposit CGI script.	4115651.cif