Crystallography Open Database

Information card for entry 7051583

Preview

Coordinates	7051583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 Cl6 N6
Calculated formula	C56 H80 Cl6 N6
SMILES	C(=N\c1c(cccc1C(C)C)C(C)C)(\Nc1c(cccc1C(C)C)C(C)C)N1CCN(/C(=N/c2c(cccc2C(C)C)C(C)C)Nc2c(cccc2C(C)C)C(C)C)CC1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	13.042 ± 0.003 Å
b	12.03 ± 0.002 Å
c	18.989 ± 0.004 Å
α	90°
β	91.97 ± 0.03°
γ	90°
Cell volume	2977.5 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0665
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7051583.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051583.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051583.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051583.cif