Crystallography Open Database

Information card for entry 4509401

Preview

Coordinates	4509401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H60 N6 O12
Calculated formula	C36 H60 N6 O12
SMILES	C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.C(CO)[NH+](CCO)CCO.O1CCOCC1.C1OCCOC1.C(CO)[NH+](CCO)CCO.O1CCOCC1
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	8.1281 ± 0.0004 Å
b	11.0535 ± 0.0004 Å
c	11.6925 ± 0.0005 Å
α	106.888 ± 0.004°
β	92.373 ± 0.004°
γ	95.951 ± 0.004°
Cell volume	996.95 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	1.5418 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.	4509401.cif
97265	2014-01-29	cif/ Adding structures of 4509401 via cif-deposit CGI script.	4509401.cif