Crystallography Open Database

Information card for entry 4509403

Preview

Coordinates	4509403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 N10
Calculated formula	C30 H42 N10
SMILES	C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.C1[NH+]2CCN(C1)CC2.N12CCN(CC1)CC2.C1CN2CC[NH+]1CC2
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	14.8378 ± 0.0002 Å
b	11.0076 ± 0.0001 Å
c	17.4591 ± 0.0002 Å
α	90°
β	103.513 ± 0.001°
γ	90°
Cell volume	2772.63 ± 0.06 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	4509403.cif
97267	2014-01-29	cif/ Adding structures of 4509403 via cif-deposit CGI script.	4509403.cif