Crystallography Open Database

Information card for entry 4028705

Preview

Coordinates	4028705.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-bis[(3-benzyl)imidazo-pyridinium]ethane bromide
Chemical name	2,2'-(ethane-1,2-diyl)bis(4-benzyl-3H-imidazo[4,5-b]pyridin-4-ium) bromide
Formula	C29 H27 Br2 Cl3 N6
Calculated formula	C29 H27 Br2 Cl3 N6
SMILES	[Br-].[Br-].n1(Cc2ccccc2)cccc2[nH+]c(nc12)CCc1[nH]c2c(n1)[n+](ccc2)Cc1ccccc1.C(Cl)(Cl)Cl
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	9.925 ± 0.0012 Å
b	12.232 ± 0.0012 Å
c	25.401 ± 0.0012 Å
α	90°
β	97.864 ± 0.001°
γ	90°
Cell volume	3054.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1652
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.2026
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4028705.cif
94944	2014-01-28	cif/ Adding structures of 4028705 via cif-deposit CGI script.	4028705.cif