Crystallography Open Database

Information card for entry 4335261

Preview

Coordinates	4335261.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CuTNTz
Chemical name	copper bis(5-trinitromethyltetrazolate) amine
Formula	C4 H9 Cu N17 O12
Calculated formula	C4 H9 Cu N17 O12
SMILES	c1(C(N(=O)=O)(N(=O)=O)N(=O)=O)nn([Cu](n2nc(C(N(=O)=O)(N(=O)=O)N(=O)=O)nn2)([NH3])([NH3])[NH3])nn1
Title of publication	Energetic High-Nitrogen Compounds: 5-(Trinitromethyl)-2H-tetrazole and -tetrazolates, Preparation, Characterization, and Conversion into 5-(Dinitromethyl)tetrazoles
Authors of publication	Ralf Haiges; Karl O. Christe
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7249 - 7260
a	7.6843 ± 0.0002 Å
b	12.1514 ± 0.0003 Å
c	19.8358 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1852.17 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179455 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/52.	4335261.cif
101170	2014-02-10	cif/ Adding structures of 4335261 via cif-deposit CGI script.	4335261.cif