Crystallography Open Database

Information card for entry 4110659

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Structure parameters

Formula	C66 H126 Li12 N6 Si6
Calculated formula	C66 H126 Li12 N6 Si6
SMILES	[CH-](C=[CH-])[Si](C)(C)CN1CCCCC1.[Li+].[Li+]
Title of publication	A Monolithiated and Its Related 1,3-Dilithiated Allylsilane: Syntheses, Crystal Structures, and Reactivity
Authors of publication	Carsten Strohmann; Klaus Lehmen; Stefan Dilsky
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8102 - 8103
a	27.706 ± 0.004 Å
b	27.706 ± 0.004 Å
c	9.123 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	6064.8 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4110659.cif
178877	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.	4110659.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110659.cif
59475	2012-06-12	cif/ Adding structures of 4110659 via cif-deposit CGI script.	4110659.cif