Crystallography Open Database

Information card for entry 4509402

Preview

Coordinates	4509402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 N10
Calculated formula	C18 H30 N10
SMILES	C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.C(CN)[NH3+].C(CN)[NH3+].C(CN)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	12.5432 ± 0.0009 Å
b	12.796 ± 0.0009 Å
c	13.7044 ± 0.0009 Å
α	90°
β	109.229 ± 0.008°
γ	90°
Cell volume	2076.9 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.058
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4509402.cif
97266	2014-01-29	cif/ Adding structures of 4509402 via cif-deposit CGI script.	4509402.cif