0366988 - FZÚ 2012 RIV US eng J - Journal Article
Rivera, A. - Sadat-Bernal, J. - Ríos-Motta, J. - Dušek, Michal - Fejfarová, Karla
Structural consequences of anomeric effect in 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8]undecan-1-ium pentachlorophenolate monohydrate.
Journal of Chemical Crystallography. Roč. 41, č. 4 (2011), s. 591-595. ISSN 1074-1542. E-ISSN 1572-8854
Grant - others:AV ČR(CZ) AP0701
Program: Akademická prémie - Praemium Academiae
Institutional research plan: CEZ:AV0Z10100521
Keywords : crystal structure * intermolecular hydrogen bond * aminal cage * NBO analysis * DFT
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 0.566, year: 2011 ; AIS: 0.122, rok: 2011
DOI: https://doi.org/10.1007/s10870-011-0008-8

The asymmetric unit of the crystal structure contains one molecule of the title compound and one molecule of water. X-ray diffraction spectrum of the ammonium salt of title compound exhibits deviations from the ideal molecular geometry which is explained on the basis of anomeric effect. The molecules are linked via N-H...O hydrogen bonds. This compound crystallizes in monoclinic symmetry, in space group P21/n, R1 = 3.3%, wR2 = 10.6%.
Permanent Link: http://hdl.handle.net/11104/0201792