Crystallography Open Database

Information card for entry 7011744

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Coordinates	7011744.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lithio, sodio- (S)-N-(alpha-benzylmethyl)allylamide.thf
Formula	C60 H84 Li4 N4 Na4 O4
Calculated formula	C60 H84 Li4 N4 Na4 O4
SMILES	[Na]1([O]2CCCC2)[N]2([C@@H](C)c3ccccc3)([Li]34[CH]56=CC2)[Na]([O]2CCCC2)[N]2([Li]78[CH]39=CC2)([Na]([O]3CCCC3)[N]3([Li]52[CH]47=CC3)([Na]([O]3CCCC3)[N]31([Li]69[CH]82=CC3)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
Title of publication	Solid state structures of homo- and hetero-bimetallic alkali metal complexes containing the dianion of (S)-N-(??-methylbenzyl)allylamine
Authors of publication	Andrews, Philip C.; Calleja, Simone M.; Maguire, Melissa
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	18
Pages of publication	3640
a	12.814 ± 0.003 Å
b	18.98 ± 0.004 Å
c	25.24 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6139 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1784
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
179821 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/17.	7011744.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011744.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011744.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.	7011744.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011744.cif