Crystal structure of 2-(2′-pyridyl)imidazole, C8H7N3

Bernard Tinant, Caroline Decamp, François Robert, Yann Garcia
2010 Zeitschrift für Kristallographie - New Crystal Structures  
C 8H7N3,t riclinic, P1 (no. 2), a =13.452(5) Å, b =14.016(5) Å, c =17.086(6) Å, a =73.38(2)°, b =71.56(2)°, g =75.12(2)°, V =2878.9 Å 3 , Z =16, R gt (F) =0.054, wR ref (F 2 ) =0.152, T =120 K. Source of material The molecule was obtained as single crystals following Ref. [1] and properly characterized by elementary analysis. Elemental analysis -found: C, 66.19 %; H, 4.96 %; N, 29.43 %; calculated for C 8 H 7 N 3 :C,66.19 %; H, 4.86 %; N, 28.95 %. Experimental details The crystal diffracted
more » ... stal diffracted only till 2q =46.5°.Each refl. is measured more than 10 times (78595 measured refl.). The data have been collected at 120 Ktohave the highest possible 2q max .All the hydrogen atoms were localized by difference Fourier maps and refined. Discussion The title molecule 2-(2'-pyridyl)imidazole (py-imH) has been widely used as ligand in coordination chemistry [1] [2] [3] [4] mostly in combination with other ligands (oxalates [5,6], dicyanamide [7], croconate [5,6,8], oxydibenzoic acid [9], malonate [10], tricyanomethanide [11]) to form mixed coordination spheres of 3d transition metals. It has also been employed as ligand of 4d [12] and 5d transition metals [13], as well as for hybrid coordination polymers [14, 15] . It is also known to yield to iron(II) complexes exhibiting spin crossover behaviour in solution [16, 17] as well as in the solid state [18] [19] [20] [21] [22] . Yet its crystal structure had not been determined. The asymmetric part of the unit cell contains eight organic molecules which is rather rare. They differ by their conformation as the eight independent molecules show significant differences in the dihedral angle N2-C3-C4-C5 (j)b etween aromatic rings. A range of j is observed between 1(1)°to 17(1)°.A ll the N-H groups are involved in N-H···Nhydrogen bonds, four of which are Hb onds between molecules of the same asymmetric unit. Some p-p and C-H···p interactions contribute also to the building of the observed dense supramolecular network. Z. Kristallogr. NCS 225 (2010) 729-732 / DOI 10.1524/ncrs.2010.0322 729 © by Oldenbourg Wissenschaftsverlag, München Crystal: colorless block, size 0.32 × 0.32 × 0.40 mm Wavelength: Mo Ka radiation (0.71069 Å) m:0 .86 cm −1 Diffractometer, scan mode: MAR345 image plate, 289 images, Δj =3°2 qmax:4 6.5°N (hkl)measured, N(hkl)unique:7 8595, 7772 Criterion for Iobs, N(hkl)gt: Iobs >2s(Iobs),6293 N(param)refined:9 63 Programs: SHELXS-97, SHELXL-97 [23], PLATON [24]
doi:10.1524/ncrs.2010.0322 fatcat:cjbo7uagivhuzbxnpwf5eetqvm