Crystallography Open Database

Information card for entry 7051579

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Structure parameters

Formula	C68 H110 N6
Calculated formula	C68 H110 N6
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	15.467 ± 0.003 Å
b	22.956 ± 0.005 Å
c	19.774 ± 0.004 Å
α	90°
β	111.87 ± 0.03°
γ	90°
Cell volume	6516 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.14
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7051579.cif
180069	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.	7051579.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051579.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051579.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051579.cif