Crystallography Open Database

Information card for entry 1542937

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Structure parameters

Chemical name	<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexamethylguanidinium 1,1,3,3-tetracyanoprop-2-en-1-ide
Formula	C14 H19 N7
Calculated formula	C14 H19 N7
SMILES	N#C[C-](C=C(C#N)C#N)C#N.[N+](=C(N(C)C)N(C)C)(C)C
Title of publication	<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-Hexamethylguanidinium 1,1,3,3-tetracyanoprop-2-en-1-ide
Authors of publication	Tiritiris, Ioannis; Kress, Ralf; Kantlehner, Willi
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	3
Pages of publication	x160478
a	7.7705 ± 0.0005 Å
b	9.8189 ± 0.0006 Å
c	21.5478 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1644.05 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542937.cif 1542937.hkl
179699	2016-03-25	cif/ hkl/ Adding structures of 1542937 via cif-deposit CGI script.	1542937.cif 1542937.hkl