Crystallography Open Database

Information card for entry 7710727

Preview

Coordinates	7710727.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,5-diamino-4-methyltetrazolium nitrate
Chemical name	2,5-diamino-4-methyltetrazolium nitrate
Formula	C2 H7 N7 O3
Calculated formula	C2 H7 N7 O3
SMILES	n1n(n[n+](c1N)C)N.O=N(=O)[O-]
Title of publication	Chemistry of 2,5-diaminotetrazole.
Authors of publication	Bauer, Josh; Benz, Maximilian; Klapötke, Thomas M; Stierstorfer, Jörg
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
a	7.6448 ± 0.0005 Å
b	8.8744 ± 0.0007 Å
c	10.6105 ± 0.0007 Å
α	90°
β	103.315 ± 0.007°
γ	90°
Cell volume	700.5 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0512
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation probe	x-ray
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
276835 (current)	2022-07-23	cif/ Adding structures of 7710723, 7710724, 7710725, 7710726, 7710727, 7710728, 7710729, 7710730, 7710731, 7710732 via cif-deposit CGI script.	7710727.cif