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Powder diffraction data for N,N'-diphenylguanidinium nitrate at room and low temperatures

Published online by Cambridge University Press:  01 March 2012

Pedro Pereira Silva ,
Manuela Ramos Silva ,
José António Paixão  and
Ana Matos Beja
Pedro Pereira Silva
Affiliation:
Escola Superior Agrária, Instituto Politécnico de Castelo Branco, Quinta da Senhora de Mércules, Apartado 119, 6001-909 Castelo Branco, Portugal
Manuela Ramos Silva
Affiliation:
CEMDRX-Departamento de Física, FCT, Universidade de Coimbra 3004-516 Coimbra, Portugal
José António Paixão
Affiliation:
CEMDRX-Departamento de Física, FCT, Universidade de Coimbra 3004-516 Coimbra, Portugal
Ana Matos Beja
Affiliation:
CEMDRX-Departamento de Física, FCT, Universidade de Coimbra 3004-516 Coimbra, Portugal
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Abstract

X-ray powder diffraction data for N,N'-diphenylguanidinium nitrate, within the temperature range of 103–293 K, are reported. The pattern at 293 K was confirmed by a fitting of the overall parameters performed with FULLPROF using the atomic parameters obtained from single-crystal studies. The compound is orthorhombic, space group Pna21 (33), with unit-cell parameters a=1.7058(4) nm, b=1.3933(3) nm, c=0.5821(1) nm, and V=1.3834(6) nm3. The unit-cell parameters for the other six temperatures measured were determined by performing pattern matching with FULLPROF. The unit-cell volume contracted on cooling from 1.3834(6) nm3 to 1.3403(4) nm3. The thermal expansion tensor was calculated from the changes of the unit-cell parameters with temperature. The elements of the thermal expansion tensor at 293 K are α11=125(4),α22=57(9), and α33=82(3)×10−6 K−1.

Keywords

low temperatureN,N'-diphenylguanidinium nitratepowder X-ray diffraction datathermal expansion tensor
Type
New Diffraction Data
Information
Powder Diffraction , Volume 21 , Issue 3 , September 2006 , pp. 241 - 244
Copyright
Copyright © Cambridge University Press 2006

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References

Alagona, G., Ghio, C., Nagy, P., and Durant, G. J. (1994). “Theoretical studies on the relative stability of neutral and protonated N,N'-diarylguanidines in aqueous solution using continuum solvent models,” J. Phys. Chem. JPCHAX 98, 5422–5430.CrossRefGoogle Scholar
Boultif, A. and Louër, D. (2004). “Powder pattern indexing with the dichotomy method,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889804014876 37, 724–731.CrossRefGoogle Scholar
Burden, R. L., Faires, J. D., and Reynolds, A. C. (1997). Numerical Analysis (Brooks/Cole, Boston), 6th ed., pp. 120–121.Google Scholar
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern indexing,” J. Appl. Crystallogr. JACGAR 10.1107/S002188986800508X 1, 108–113.CrossRefGoogle Scholar
Largent, B. L., Wikström, H., Gundlach, A. L., and Snyder, S. H. (1987). “Structural determinants of sigma receptor affinity,” Mol. Pharmacol. MOPMA3 32, 772–784.Google Scholar
Matos Beja, A., Paixão, J. A., Ramos Silva, M., Alte da Veiga, L., de Matos Gomes, E., and Martin-Gil, J. (1998). “Crystal structure of bis(N,N'-Diphenylguanidinium) sulfate monohydrate, (C13H14N3)2SO4∙H2O,” Z. Kristallogr. - New Cryst. Struct. ZKNSFT 213, 655–657.Google Scholar
Olney, J. W., Labruyere, J., and Price, M. T. (1989). “Pathological changes induced in cerebrocortical neurons by phencyclidine and related drugs,” Science SCIEAS 244, 1360–1362.Google Scholar
Paixão, J. A., Matos Beja, A., Ramos Silva, M., de Matos Gomes, E., Martín-Gil, J., and Martín-Gil, F. J. (1997). “N,N'-diphenylguanidinium hydrogenselenite monohydrate,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 53, 1113–1115.CrossRefGoogle Scholar
Paixão, J. A., Pereira Silva, P. S., Matos Beja, A., Ramos Silva, M., and Alte da Veiga, L. (1998a). “Crystal structure of N,N'-diphenylguanidinium perchlorate, (C13H14N3)(ClO4),” Z. Kristallogr. - New Cryst. Struct. ZKNSFT 213, 419–420.Google Scholar
Paixão, J. A., Pereira Silva, P. S., Matos Beja, A., Ramos Silva, M., and Alte da Veiga, L. (1998b). “l,3-diphenylguanidinium trifluoroacetate,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 54, 1484–1486.CrossRefGoogle Scholar
Paixão, J. A., Pereira Silva, P. S., Matos Beja, A., Ramos Silva, M., and Alte da Veiga, L. (1998c). “N,N'-diphenylguanidinium nitrate,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 54, 805–808.CrossRefGoogle Scholar
Paixão, J. A., Matos Beja, A., Pereira Silva, P. S., Ramos Silva, M., and Alte da Veiga, L. (1999a). “A new orthorhombic phase of N,N'-diphenylguanidine,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 55, 1037–1040.CrossRefGoogle Scholar
Paixão, J. A., Pereira Silva, P. S., Matos Beja, A., Ramos Silva, M., Matos Gomes, E., and Belsley, M. (1999b). “N,N'-diphenylguanidinium hydrogen (+)-L-tartrate monohydrate,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 55, 1287–1290.CrossRefGoogle Scholar
Pereira Silva, P. S., Paixão, J. A., Matos Beja, A., Ramos Silva, M., and Alte da Veiga, L. (1999). “N,N'-diphenylguanidinium dihydrogen phosphate,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 55, 1096–1099.Google Scholar
Press, W. H., Flannery, B. P., Teukolsky, S. A., and Vetterling, W. T. (1992). Numerical Recipes in FORTRAN: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, UK), pp. 630–633.Google Scholar
Rodriguez-Carvajal, J. (1990). “FULLPROF: A Program for Rietveld refinement and pattern matching analysis,” Collected Abstracts of Powder Diffraction Meeting, Toulouse, France, July 1990, 127–129.Google Scholar
Smith, G. S. and Snyder, R. L. (1979). “F N: A criterion for rating powder diffraction patterns and evaluating the reliability of powder pattern indexing,” J. Appl. Crystallogr. JACGAR 10.1107/S002188987901178X 12, 60–65.CrossRefGoogle Scholar
Stride, J. A. (2005). “Determination of the low-temperature structure of hexamethylbenzene,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 61, 200–206.CrossRefGoogle ScholarPubMed
Weber, E., Sonders, M., Quarum, M., McLean, S., Pou, S., and Keana, J. F. W. (1986). “1,3-di(2-[5-3H]tolyl)guanidine: A selective ligand that labels s-type receptors for psychotomimetic opiates and antipsychotic drugs,” Proc. Natl. Acad. Sci. U.S.A. PNASA6 83, 8784–8788.CrossRefGoogle Scholar
Zyss, J., Pecaut, J., Levy, J. P., and Masse, R. (1993). “Synthesis and crystal structure of guanidinium L-monohydrogentartrate: Encapsulation of an optically nonlinear octupolar cation,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 10.1107/S0108768192008395 49, 334–342.CrossRefGoogle Scholar