Crystallography Open Database

Information card for entry 7051587

Preview

Coordinates	7051587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H112 Li2 N6
Calculated formula	C74 H112 Li2 N6
SMILES	[Li]12[N](c3c(C(C)C)cccc3C(C)C)=C(N(C3CCCCC3)C3CCCCC3)[N]1(c1c(cccc1C(C)C)C(C)C)[Li]1[N](c3c(C(C)C)cccc3C(C)C)=C(N(C3CCCCC3)C3CCCCC3)[N]12c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and characterisation of bulky guanidines and phosphaguanidines: precursors for low oxidation state metallacycles
Authors of publication	Jin, Guoxia; Jones, Cameron; Junk, Peter C.; Lippert, Kai-Alexander; Rose, Richard P.; Stasch, Andreas
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	1
Pages of publication	64
a	20.707 ± 0.004 Å
b	12.031 ± 0.002 Å
c	26.802 ± 0.005 Å
α	90°
β	104.33 ± 0.03°
γ	90°
Cell volume	6469 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2083
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
180069 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/15.	7051587.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051587.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051587.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051587.cif