Crystallography Open Database

Information card for entry 7051585

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Structure parameters

Formula	C37 H45 N2 P
Calculated formula	C37 H45 N2 P
SMILES	P(/C(=N\c1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
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	10.847 ± 0.002 Å
b	10.942 ± 0.002 Å
c	14.156 ± 0.003 Å
α	96.42 ± 0.03°
β	101.6 ± 0.03°
γ	102.5 ± 0.03°
Cell volume	1585.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7051585.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.	7051585.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051585.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051585.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051585.cif