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X-ray powder diffraction data for acetamidinium formate C3H8N2O2, elimination of preferred orientation effect

Published online by Cambridge University Press:  26 September 2017

J. Maixner  and
P. Kačer
J. Maixner*
Affiliation:
Central Laboratories, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6, Czech Republic
P. Kačer
Affiliation:
Department of Organic Technology, University of Chemical Technology Prague, Technická 5, 166 28 Prague, Czech Republic
*
a)Author to whom correspondence should be addressed. Electronic mail: jaroslav.maixner@vscht.cz
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Abstract

X-ray powder diffraction data, unit-cell parameters, and space group for acetamidinium formate, C3H8N2O2, are reported [a = 6.4564(5) Å, c = 13.021 (3) Å, unit-cell volume V = 542.8(3) Å3, M.p. = 215(1)°C, ρc = 1.274 g.cm−3, ρm = 1.269 g.cm−3, Z = 4, and space group P43212]. The front-loaded technique got sample with strong preferred orientation because of plate-like shape of crystallites, so the capillary packing was used for final powder data collection. All measured lines were indexed and are consistent with the P43212 space group. No detectable impurities were observed.

Keywords

X-ray powder diffractionacetamidinium formatepreferred orientation
Type
New Diffraction Data
Information
Powder Diffraction , Volume 32 , Issue 4 , December 2017 , pp. 268 - 270
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Copyright
Copyright © International Centre for Diffraction Data 2017 

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References

Allen, F. H. (2002). “The Cambridge Structural Database: a quarter of a million crystal structures and rising,” Acta Crystallogr. B58, 380–388.Google Scholar
Crossland, I. and Grevil, F. S. (1981). “A convenient preparation of acetamidine,” Acta Chem. Scand. Ser. B B35, 605.Google Scholar
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern,” J. Appl. Crystallogr. 1, 108–113.Google Scholar
Gautier, J.-A., Miocque, M. and Farnoux, C. C. (1975). “Preparation and synthetic uses of amidines,” in The Chemistry of Amidines and Imidates, edited by Patai, S. (John Wiley & Sons, Chichester, UK), pp. 312–348.Google Scholar
ICDD (2016). “Powder diffraction file,” edited by S. Kabekkodu, International Centre for Diffraction Data, 12 Campus Boulevard, Newton Square, Pennsylvania 19073-3272.Google Scholar
Jalový, Z., Matyáš, R., Ottis, J., Růžička, A., Šimůnek, P. and Polášek, M. (2011). “Synthesis and properties of acetamidinium salts,” Chem. Cent. J. 5(84), 1–11.Google Scholar
Jalový, Z., Ek, S., Ottis, J., Dudek, K., Růžička, A., Lyčka, A. and Latypov, N. V. (2013). “Scalable synthesis of 2,2-dinitroethene-1,1-diamine without hazardous intermediates or By-products,” J. Energ. Mater. 31, 87–99.Google Scholar
Latypov, N. V., Bergman, J., Langlet, A., Wellmar, U. and Bemm, U. (1998). “Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene,” Tetrahedron 54, 11525–11536.Google Scholar
Lobanov, P. S. and Dar'in, D. V. (2013). “Acetamidines and acetamidoximes containing an electron-withdrawing group at the α-carbon atom: their Use in the synthesis of nitrogen heterocycles,” Chem. Heterocycl. Compd. 49, 507–528.Google Scholar
Norrestam, R. (1984). “Structure of bis(acetamidinium) carbonate monohydrate, 2(C2H7N2+) .CO32-.H2O, at 108 K,” Acta Cryst. C: Cryst. Struct. Commun. C40, 297–299.Google Scholar
Re, N., Fantacuzzi, M., Maccallini, C., Paciotti, R. and Amoroso, R. (2016). “Recent developments of amidine-like compounds as selective NOS inhibitors,” Curr. Enzyme Inhib. 12, 30–39.Google Scholar
Smith, G. S. and Snyder, R. L. (1979). “FN: a criterion for rating powder diffraction pattern and evaluating the reliability of powder indexing.,” J. Appl. Crystallogr. 12, 60–65.Google Scholar
Tominey, A. F., Docherty, P. H., Rosair, G. M., Quenardelle, R., and Kraft, A. (2006). “Unusually weak binding interactions in tetrazole−amidine complexes” Org. Lett. 8, 1279–1282.Google Scholar
Werner, P. E., Erikson, L. and Westdahl, M. (1985). “TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries,” J. Appl. Crystallogr. 18, 367–370.Google Scholar
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