Crystallography Open Database

Information card for entry 4306723

Preview

Coordinates	4306723.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PPN-Hexaazidophosphate
Chemical name	bis(triphenylphosphoranylidene)ammonium hexakis(azido)phosphate
Formula	C36 H30 N19 P3
Calculated formula	C36 H30 N19 P3
SMILES	c1(ccccc1)[P+](c1ccccc1)(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[P](N=N#N)(N=N#N)(N=N#N)(N=N#N)(N=N#N)N=N#N
Title of publication	Experimental and Theoretical Characterization of the Hexaazidophosphate(V) Ion
Authors of publication	P. Portius; P. W. Fowler; H. Adams; T. Z. Todorova
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	12004 - 12009
a	9.6269 ± 0.0009 Å
b	9.8158 ± 0.0009 Å
c	10.1414 ± 0.001 Å
α	92.635 ± 0.005°
β	93.437 ± 0.005°
γ	92.105 ± 0.004°
Cell volume	954.83 ± 0.16 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	0.0452
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4306723.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306723.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306723.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4306723.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306723.cif