Crystallography Open Database

Information card for entry 4510363

Preview

Coordinates	4510363.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Me4N)(nbdm)
Chemical name	Tetramethylammonium nitroso-N,N-bis(dicyanomethanide)
Formula	C10 H12 N6 O
Calculated formula	C10 H12 N6 O
SMILES	C(C#N)(C#N)=N([O-])=C(C#N)C#N.C[N+](C)(C)C
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	11.5051 ± 0.0008 Å
b	16.5318 ± 0.0011 Å
c	6.3634 ± 0.0004 Å
α	90°
β	93.046 ± 0.002°
γ	90°
Cell volume	1208.61 ± 0.14 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4510363.cif
109059	2014-04-07	cif/ Adding structures of 4510363 via cif-deposit CGI script.	4510363.cif