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Structural consequences of anomeric effect in 1,3,6,8-tetraazatricyclo[4.3.1.1.sup.3,8./sup.]undecan-1-ium pentachlorophenolate monohydrate
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SYSNO ASEP 0366988 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Structural consequences of anomeric effect in 1,3,6,8-tetraazatricyclo[4.3.1.13,8]undecan-1-ium pentachlorophenolate monohydrate Author(s) Rivera, A. (CO)
Sadat-Bernal, J. (CO)
Ríos-Motta, J. (CO)
Dušek, Michal (FZU-D) RID, ORCID, SAI
Fejfarová, Karla (FZU-D)Source Title Journal of Chemical Crystallography. - : Springer - ISSN 1074-1542
Roč. 41, č. 4 (2011), s. 591-595Number of pages 5 s. Language eng - English Country US - United States Keywords crystal structure ; intermolecular hydrogen bond ; aminal cage ; NBO analysis ; DFT Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000288178600029 DOI 10.1007/s10870-011-0008-8 Annotation 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%. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2012
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