Crystallography Open Database

Information card for entry 7207299

7207298 << 7207299 >> 7207300

Preview

Coordinates	7207299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H7 N9 O2
Calculated formula	C4 H7 N9 O2
SMILES	O=N(=O)c1[n-]nnn1.n1(n[n+](N)cc1)C
Title of publication	Energetic salts based on 1-amino-1,2,3-triazole and 3-methyl-1-amino-1,2,3-triazole
Authors of publication	Lin, Qiu-Han; Li, Yu-Chuan; Li, Ya-Yu; Wang, Zhu; Liu, Wei; Qi, Cai; Pang, Si-Ping
Journal of publication	Journal of Materials Chemistry
Year of publication	2012
Journal volume	22
Journal issue	2
Pages of publication	666
a	7.736 ± 0.007 Å
b	9.684 ± 0.009 Å
c	12.512 ± 0.011 Å
α	100.163 ± 0.015°
β	98.071 ± 0.011°
γ	100.744 ± 0.009°
Cell volume	891.8 ± 1.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0765
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
180403 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/72.	7207299.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207299.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7207299.cif
33510	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7207299, 7207300, 7207301 via cif-deposit CGI script.	7207299.cif