Crystallography Open Database

Information card for entry 4324248

Preview

Coordinates	4324248.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-dimethyl-1H-imidazol-3-ium dinitromethanide, 8
Formula	C6 H10 N4 O4
Calculated formula	C6 H10 N4 O4
SMILES	n1(c[n+](cc1)C)C.C(N(=O)=O)=N([O-])=O
Title of publication	Liquid Dinitromethanide Salts
Authors of publication	Ling He; Guo-Hong Tao; Damon A. Parrish; Jean'ne M. Shreeve
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	679 - 685
a	7.1402 ± 0.0019 Å
b	9.376 ± 0.003 Å
c	13.793 ± 0.004 Å
α	103.759 ± 0.004°
β	90.757 ± 0.004°
γ	96.874 ± 0.004°
Cell volume	889.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0431
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179345 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/42.	4324248.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324248.cif
40953	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324248 via cif-deposit CGI script.	4324248.cif