Crystallography Open Database

Information card for entry 4335264

Preview

Coordinates	4335264.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	GuanoTNTz
Chemical name	guanidinium 5-trinitromethyltetrazolate
Formula	C3 H6 N10 O6
Calculated formula	C3 H6 N10 O6
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	9.8509 ± 0.0005 Å
b	8.8922 ± 0.0004 Å
c	24.3416 ± 0.0012 Å
α	90°
β	100.636 ± 0.001°
γ	90°
Cell volume	2095.6 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0537
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	4335264.cif
101173	2014-02-10	cif/ Adding structures of 4335264 via cif-deposit CGI script.	4335264.cif