Crystallography Open Database

Information card for entry 1529413

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Structure parameters

Formula	C2 H2 N7 O2
Calculated formula	C2 H7 N7 O2
SMILES	O=N([O-])=Nc1[nH]nnn1.[NH3+]C
Title of publication	Crystal and molecular structure of nitraminotetrazoles and nitramino-1,2,4-triazoles. V. 5-nitraminotetrazole methylammonium salt
Authors of publication	A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; A.M. Sirotinin; R.S. Stepanov
Journal of publication	Journal of Structural Chemistry
Year of publication	2005
Journal volume	46
Journal issue	3
Pages of publication	517 - 522
a	6.541 ± 0.002 Å
b	19.157 ± 0.004 Å
c	10.726 ± 0.002 Å
α	90°
β	96.24 ± 0.02°
γ	90°
Cell volume	1336.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188564 (current)	2016-11-18	Fixing a few Z values and formulae	1529413.cif 1529413.hkl
181862	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1.	1529413.cif 1529413.hkl
153518	2015-08-19	cif/ hkl/ Adding structures of 1529413 via cif-deposit CGI script.	1529413.cif 1529413.hkl