Modelling the crystal structure of the 2-hydronitronylnitroxide radical (HNN): Observed and computer-generated polymorphs

Acta Crystallographica Section B: Structural Science

Volumn 55, Issue 4, 1999, Pages 543-553

  Filippini, G ^a   Gavezzotti, A ^a   Novoa, J J ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000823246     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768199001202     Document Type: Article

References (29)

1. Bates, J. B. & Busing, W. R. (1974). J. Chem. Phys. 60, 2414-2419.
2. Besler, B. H., Merz, K. M. Jr & Kollman, P. A. (1990). J. Comput. Chem. 11, 431-439.
3. Bürgi, H. B., Dunitz, J. D. & Shefter, E. (1974). Acta Cryst. B30, 1517-1527.
4. Deumal, M., Cirujeda, J., Veciana, J., Kinoshita, M., Hosokoshi, Y. & Novoa, J. J. (1997). Chem. Phys. Lett. 265, 190-199.
5. Eijck, B. P. van, Mooij, W. T. M. & Kroon, J. (1995). Acta Cryst. B51, 99-103.
6. Filippini, G. & Gavezzotti, A. (1993). Acta Cryst B49, 868-880.
7. Filippini, G. & Gavezzotti, A. (1994). Chem. Phys. Lett. 231, 86-92.
8. Filippini, G. & Gramaccioli, C. M. (1986). Acta Cryst. B42, 605-609.
9. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Petersson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonzalez, C. & Pople, J. A. (1995). GAUSSIAN94. Revision C3. Gaussian Inc., Pittsburgh, Pennsylvania, USA.
10. Gatteschi, D., Kahn, O., Miller, J. S. & Palacio, F. (1991). Editors. Molecular Magnetic Materials. Dordrecht: Kluwer Academic Publishers.
11. Gavezzotti, A. (1991). J. Phys. Chem. 95, 8948-8955.
12. Gavezzotti, A. (1994). Acc. Chem. Res. 27, 309-314.
13. Gavezzotti, A. (1996). Acta Cryst. B52, 201-208.
14. Gavezzotti, A. (1997). PROMET5.3. A Program for the Generation of Possible Crystal Structures from the Molecular Structure of Organic Compounds. University of Milan, Italy.
15. Gavezzotti, A. & Filippini, G. (1994). J. Phys. Chem. 98, 4831-4837.
16. Gavezzotti, A. & Filippini, G. (1995). J. Am. Chem. Soc. 117, 12299-12305.
17. Gavezzotti, A. & Filippini, G. (1996). J. Am. Chem. Soc. 118, 7153-7157.
18. Gavezzotti, A. & Filippini, G. (1998). J. Chem. Soc. Chem. Commun. pp. 287-294.
19. Hosokoshi, Y. (1995). PhD thesis, University of Tokyo, Japan.
20. Hosokoshi, Y., Tamura, M., Nozawa, K., Suzuki, S., Kinoshita, M., Sawa, H. & Kato, R. (1995). Synth. Met. 71, 1795-1796.
21. Hosokoshi, Y., Tamura, M., Nozawa, K., Suzuki, S., Sawa, H., Kato, R. & Kinoshita, M. (1995). Mol. Cryst. Liq. Cryst. 271, 115-122.
22. Itoh, K., Miller, J. S. & Taku, T. (1997). Editors. Mol. Cryst. Liq. Cryst. 305-306.
23. Kahn, O. (1993). Molecular Magnetism. New York: VCH.
24. Kinoshita, M. (1994). Jpn. J. Appl. Phys. 33, 5718-5733.
25. Miller, J. S. & Epstein, A. J. (1994). Angew. Chem. Int. Ed. Engl. 33, 385-115.
26. Mooij, W. T. M., van Eijck, B. P., Price, S., Verwer, P. & Kroon, J. (1998). J. Comput. Chem. 19, 459-474.
27. Novoa, J. J. & Deumal, M. (1997). Mol. Cryst. Liq. Cryst. 305, 143-156.
28. Takeda, K., Mito, M., Kawae, T., Takumi, M., Nagata, K., Tamura, M. & Kinoshita, M. (1998). J. Phys. Chem. B, 102, 671-676.
29. Williams, D. E. (1983). PCK83. QCPE Program 548. Quantum Chemistry Program Exchange, Chemistry Department, Indiana University, Bloomington, Indiana, USA.