Crystallography Open Database

Information card for entry 7051580

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Structure parameters

Formula	C37 H57 N3
Calculated formula	C37 H57 N3
SMILES	N(/C(=N\c1c(cccc1C(C)C)C(C)C)N(C1CCCCC1)C1CCCCC1)c1c(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	12.265 ± 0.003 Å
b	17.424 ± 0.004 Å
c	15.775 ± 0.003 Å
α	90°
β	90.43 ± 0.03°
γ	90°
Cell volume	3371.1 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1568
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7051580.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.	7051580.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051580.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051580.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051580.cif