Crystallography Open Database

Information card for entry 4028703

Preview

Coordinates	4028703.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-bis[(4-benzyl)imidazo-pyridinium]ethane triflate
Chemical name	2,2'-(ethane-1,2-diyl)bis(4-benzyl-3H-imidazo[4,5-c]pyridin-4-ium) triflate
Formula	C30 H30 F6 N6 O8 S2
Calculated formula	C30 H30 F6 N6 O8 S2
SMILES	C(c1[nH]c2c[n+](ccc2n1)Cc1ccccc1)Cc1[nH]c2c[n+](ccc2n1)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.O.FC(F)(F)S(=O)(=O)[O-].O
Title of publication	Complexation of Imidazopyridine-Based Cations with a 24-Crown-8 Ether Host: [2]Pseudorotaxane and Partially Threaded Structures
Authors of publication	Surisadai I. Moreno-Olivares; Ruy Cervantes; Jorge Tiburcio
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10724 - 10731
a	11.281 ± 0.002 Å
b	8.8295 ± 0.0018 Å
c	17.148 ± 0.003 Å
α	90°
β	95.77 ± 0.03°
γ	90°
Cell volume	1699.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.203
Residual factor for significantly intense reflections	0.1207
Weighted residual factors for significantly intense reflections	0.2045
Weighted residual factors for all reflections included in the refinement	0.2448
Goodness-of-fit parameter for all reflections included in the refinement	1.194
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178466 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028703.cif
94941	2014-01-28	cif/ Adding structures of 4028703 via cif-deposit CGI script.	4028703.cif