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DOI: 10.1039/A701292F (Paper) Reference Section for: J. Chem. Soc., Faraday Trans., 1997, 93, 1875-1879

Single-crystal neutron refinement of creatine monohydrate at 20 K and 123 K

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Christopher S. Frampton, Chick C. Wilson, Norman Shankland and Alastair J. Florence

Abstract

The molecular structure and bonding of guanidine and related compounds have been a source of considerable interest for theoretical chemists over the past 30 years. Here we present a study of one such compound, creatine monohydrate, using low-temperature pulsed neutron diffraction data to refine the known X-ray crystal structure. The molecule crystallises in space group P21/c with a=12.492(4), b=4.967(1), c=12.051(4) Å, β=109.10(2)° at 20 K and a=12.489(7), b=4.987(1), c=12.075(6) Å, β=108.86(3)° at 123 K, Z=4. The final refinements included anisotropic temperature factors on all atoms and converged to wR(F)=0.055 at 20 K and 0.045 at 123 K (190 parameters). The extensive network of hydrogen bonds is now well defined, and a thermal parameter analysis reveals significant torsional motion of the methyl group at both temperatures.

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