Crystallography Open Database

Information card for entry 1529386

Preview

Structure parameters

Formula	C2 H5 N5 O4
Calculated formula	C2 H6 N5 O4
SMILES	N(C(=N\N(=O)=O)\N)(N(=O)=O)C
Title of publication	Crystal and molecular structure of 1-methyl-1,2-dinitroguanidine
Authors of publication	A.D. Vasiliev; A.M. Astakhov; M.S. Molokeev; L.A. Kruglyakova; R.S. Stepanov
Journal of publication	Journal of Structural Chemistry
Year of publication	2004
Journal volume	45
Journal issue	3
Pages of publication	532 - 536
a	11.116 ± 0.001 Å
b	18.075 ± 0.002 Å
c	6.559 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1317.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	1.5406 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181862 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1.	1529386.cif 1529386.hkl
153316	2015-08-10	cif/ hkl/ Adding structures of 1529386 via cif-deposit CGI script.	1529386.cif 1529386.hkl