Crystallography Open Database

Information card for entry 4509409

Preview

Coordinates	4509409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N8
Calculated formula	C18 H14 N8
SMILES	C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.c1c(c(N)cc(c1N)N)N
Title of publication	A New Class of TCNQ Derivatives Easily Generated from TCNQH2Containing Discrete TCNQ2−Anions and Noncoordinating Cations
Authors of publication	Hudson, Timothy A.; Robson, Richard
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	4
Pages of publication	1658
a	7.5774 ± 0.0005 Å
b	8.3727 ± 0.0004 Å
c	12.9065 ± 0.0006 Å
α	90°
β	97.274 ± 0.006°
γ	90°
Cell volume	812.24 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0954
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.2033
Weighted residual factors for all reflections included in the refinement	0.2122
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179630 (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 4/50/94.	4509409.cif
97273	2014-01-29	cif/ Adding structures of 4509409 via cif-deposit CGI script.	4509409.cif