Crystallography Open Database

Information card for entry 4510364

Preview

Coordinates	4510364.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Me4N)(ccnom)
Chemical name	Tetramethylammonium carbamoylcyanonitrosomethanide
Formula	C7 H14 N4 O3
Calculated formula	C7 H14 N4 O3
SMILES	[N+](C)(C)(C)C.N(=O)(=O)/C(C#N)=C(/[O-])N
Title of publication	Anion‒Anion Interactions in the Crystal Packing of Functionalized Methanide Anions: An Experimental and Computational Study
Authors of publication	Chesman, Anthony S. R.; Hodgson, Jennifer L.; Izgorodina, Ekaterina I.; Urbatsch, Aron; Turner, David R.; Deacon, Glen B.; Batten, Stuart R.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1922
a	7.4023 ± 0.0003 Å
b	17.2639 ± 0.0008 Å
c	8.3753 ± 0.0004 Å
α	90°
β	95.899 ± 0.002°
γ	90°
Cell volume	1064.63 ± 0.08 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 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	0.0452
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179650 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510364.cif
109060	2014-04-07	cif/ Adding structures of 4510364 via cif-deposit CGI script.	4510364.cif