Crystal structure of 1,10-phenanthrolinehydrate,(C12H8N2)·H2O

Source of material: 1,10-Phenanthroline hydrate as supplied by Fluka exists as long rods ( 1 cm) having a hexagonal cross-section.A triangular-shaped specimen was cut from a selected rod.1,10-Phenanthroline chelates to a plethora of metal ions but its crystal structure has not been reported.The entry in the Dictionary of Organic Compounds (see réf. 1) is erroneous as only the cell dimensions and possible space group (see refs.2-3) have been reported.The unit cell contains three independent C12H8N2 • H2O (A, B, C) molecules.The three heterocycles are planar (mis Δα = 0.030 Â, rms Δβ = 0.038 Â,rmsAc = 0.028 Â); the water moieties lie out of their planes (Δα(Η20) = 0.458 Â, Δβ(Η2θ)= 0.162 Â, Δο(Η 2 0)= 0.262 Â).The water moiety in 1,10-phenanthroline hydrate is hydrogen bonded (O-O = 2.976(3) Â, 2.981(2) Â, 2.988(3) Â) to adjacent water molecules to form a helical chain parallel to c; the heterocycles surround the chain, and are hydrogen bonded (2.991(7)λ, 2.999(7)À, 3.004(8)À) to the chain through only one N-atom.C12H10N2O, trigonal, P32 (No. 145), a =17.792(2)Â, c =8.5221(5) Â, V =2336.3Â 3 , Ζ =9, R(F) =0.064, R^F 2 ) =0.135.