Crystallography Open Database

Information card for entry 7006541

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Coordinates	7006541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H58 Li4 N6 S Si
Calculated formula	C27 H58 Li4 N6 S Si
SMILES	[S]12=C3C([Si](C)(C)C)=CC=C[C]453[Li]31[N](C)(C)CC[N]3(C)[CH2]1[Li]5[CH2]([N]3(CC[N](C)(C)[Li]234)C)[Li]21[N](C)(C)CC[N]2(C)C
Title of publication	Co-complexes of ortho-dilithiated thiophenol or 2-trimethylsilylthiophenol with lithiated TMEDA molecules: synthesis, crystal structures and theoretical studies (TMEDA = N,N,N',N'-tetramethylethylenediamine).
Authors of publication	Hildebrand, Alexandra; Lönnecke, Peter; Silaghi-Dumitrescu, Luminita; Silaghi-Dumitrescu, Ioan; Hey-Hawkins, Evamarie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	7
Pages of publication	967 - 974
a	11.488 ± 0.002 Å
b	17.147 ± 0.003 Å
c	19.45 ± 0.004 Å
α	90°
β	107.114 ± 0.004°
γ	90°
Cell volume	3661.7 ± 1.2 Å³
Cell temperature	206 ± 2 K
Ambient diffraction temperature	206 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179769 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/65.	7006541.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006541.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006541.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7006541.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006541.cif