Crystallography Open Database

Information card for entry 7053223

Preview

Coordinates	7053223.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	triaminoguanidinium 1-methoxy-5-nitroiminotetrazolate
Chemical name	triaminoguanidinium 1-methoxy-5-nitroiminotetrazolate
Formula	C3 H12 N12 O3
Calculated formula	C3 H12 N12 O3
SMILES	c1(n(nnn1)OC)N=N([O-])=O.C(=[NH+]N)(NN)NN
Title of publication	Energetic salts based on 1-methoxy-5-nitroiminotetrazole
Authors of publication	Joo, Young-Hyuk; Chung, Jin Hyuk; Cho, Soo Gyeong; Goh, Eun Mee
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	4
Pages of publication	1180
a	6.9336 ± 0.0001 Å
b	7.9708 ± 0.0001 Å
c	10.6766 ± 0.0002 Å
α	103.98 ± 0.001°
β	97.668 ± 0.003°
γ	100.985 ± 0.001°
Cell volume	552.023 ± 0.016 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0408
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
180086 (current)	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 7/05/32.	7053223.cif
90695	2013-11-18	cif/ Adding structures of 7053219, 7053220, 7053221, 7053222, 7053223, 7053224, 7053225 via cif-deposit CGI script.	7053223.cif