Crystallography Open Database

Information card for entry 4508941

Preview

Coordinates	4508941.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetramethylbutylenediammonium Dithiocyanate
Formula	C10 H22 N4 S2
Calculated formula	C10 H22 N4 S2
SMILES	C(#N)[S-].C([NH+](C)C)CCC[NH+](C)C.C(#N)[S-]
Title of publication	Understanding the Role Structural Changes Play in the Formation of Strong and Weak Hydrogen Bonds in Tetramethylalkyldiammonium Dithiocyanate Salts
Authors of publication	Wolstenholme, David J.; Weigand, Jan J.; Cameron, Elinor M.; Cameron, T. Stanley
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	282
a	8.7211 ± 0.0008 Å
b	7.2486 ± 0.0008 Å
c	12.1118 ± 0.0017 Å
α	90°
β	105.612 ± 0.005°
γ	90°
Cell volume	737.41 ± 0.15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.116
Residual factor for significantly intense reflections	0.026
Weighted residual factors for all reflections included in the refinement	0.021
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179625 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89.	4508941.cif
97027	2014-01-29	cif/ Adding structures of 4508941 via cif-deposit CGI script.	4508941.cif