Crystallography Open Database

Information card for entry 2240668

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Structure parameters

Chemical name	Bis(2,2'-bipyridin-1-ium) 1,1,3,3-tetracyano-2-(dicyanomethylene)propane-1,3-diide
Formula	C30 H18 N10
Calculated formula	C30 H18 N10
SMILES	[nH+]1c(cccc1)c1ncccc1.[nH+]1c(cccc1)c1ncccc1.C([C-](C#N)C#N)(=C(C#N)C#N)[C-](C#N)C#N
Title of publication	Crystal structures of 2,2'-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide and bis(2,2'-bipyridin-1-ium) 1,1,3,3-tetracyano-2-(dicyanomethylene)propane-1,3-diide
Authors of publication	Setifi, Zouaoui; Valkonen, Arto; Fernandes, Manuel A.; Nummelin, Sami; Boughzala, Habib; Setifi, Fatima; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	509 - 515
a	13.4195 ± 0.0008 Å
b	16.1801 ± 0.0008 Å
c	12.9058 ± 0.0009 Å
α	90°
β	116.721 ± 0.003°
γ	90°
Cell volume	2503 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.1665
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181906 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06	2240668.cif 2240668.hkl
136450	2015-05-13	cif/ hkl/ Adding structures of 2240667, 2240668 via cif-deposit CGI script.	2240668.cif 2240668.hkl