Friday, January 9, 2009
The Use of X-Ray Crystallography in Molecular Structure Determination
MARC U*STAR Fellow
Abstract X-ray crystallography is a vital asset to all branches of chemistry. It can provide wealth of information about a moleculeÂs atom connectivity, spatial arrangement, and interactions with surrounding molecules. These methods were used to determine the structures of three compounds: 5-tetra-butyl-4-hydroxyl-2-methylphenyl sulfide (C22H30O2S), monoclinic, space group of C2/c with unit cell parameters of a = 21.084(3), b = 7.6507(12), c = 27.258(4) Ã and b = 107.806(3)Âº with a R1 = 0.048; tris-5, 6-dimethylphenanthroline copper(II) tetrafluoroborate (C42H36B2F8Cu), monoclinic, space group of P21/c with unit cell parameters of a = 10.690(9), b = 30.06(3), c = 13.099(11) Ã and b = 102.979(10)Âº with a R1 = 0.057 and tetracoordinate diamidato-bisphosphino platinum (II) trost naphthyl complex (C56H52N2O3P2Pt), orthorhombic, space group of P2(1) 2(1) 2(1) with unit cell parameters of a = 11.89054(15), b = 13.2544(17), c = 28.515(4) Ã and a, b, g = 90Âº with a R1 = 0.0272. 5-tetra-butyl-4-hydroxyl-2-methylphenyl sulfide structure exhibits a rotation axis and intermolecular hydrogen bonding 5,6-dimethylphenanthroline copper (II) tetrafluoroborate structure an octahedral complex with copper shows signs of twisting about its center. Tetracoordinate diamidato-bisphosphino platinum (II) trost naphthyl complex is square planar, with two R chiral centers. 1. Sheldrick, G.M. (2008). Acta Cryst. A64, Pages112-122. 2. SADABS, Bruker Nonius area detector scaling and absorption correctionV2.10, Bruker AXS Inc., Madison, Wisconsin, USA, 2003 3. SHELXTL Version 5.1, Bruker AXS Inc., Madison, Wisconsin, USA, 1997. 4. Swanson, R.A.; Patrick, B.O.; Ferguson, M.J.; Daley, C.J.A. Inorganica Chimica Acta 2007, 360(7) Pages 2455-2463 5. Inorg. Chem., 2005, 44 (11), pp 4001Â4007 6. X Wang,** A L Rheingold, A G DiPasquale, F B Mallory, C W Mallory, and P A Beckmann, 2008 J Chem Phys 128 124502, 1-3.