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CRYSTAL AND MOLECULAR-STRUCTURE OF 1,4,8,11-TETRAMETHYL-1,4,8,11-TETRAAZACYCLOTETRADECANE - ENERGY AND STRUCTURAL RELATIONSHIPS FOR THIS TETRAAZAMACROCYCLE IN ITS NEUTRAL AND PROTONATED FORMS
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UNSPECIFIED (1993) CRYSTAL AND MOLECULAR-STRUCTURE OF 1,4,8,11-TETRAMETHYL-1,4,8,11-TETRAAZACYCLOTETRADECANE - ENERGY AND STRUCTURAL RELATIONSHIPS FOR THIS TETRAAZAMACROCYCLE IN ITS NEUTRAL AND PROTONATED FORMS. JOURNAL OF INCLUSION PHENOMENA AND MOLECULAR RECOGNITION IN CHEMISTRY, 15 (3). pp. 293-304. ISSN 0923-0750
Full text not available from this repository.Abstract
The X-ray crystal structure of 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane has been determined. The neutral ligand crystallises in the triclinic space group P1BAR with unit cell parameters a = 8.467(4), b = 10.057(5), c = 10.637(5) angstrom, alpha = 67.68(3), beta = 75.38(4), gamma = 76.34(4)-degrees, V = 800.75 angstrom3 and D(c) = 1.063 g cm-3 for Z = 2. R = 0.047 for 2140 unique observed (I/sigma(I) greater-than-or-equal-to 2.0) reflections (R(w) = 0.052). Two crystallographically independent molecules are observed. Both are centrosymmetric and adopt a mesodentate conformation. Molecule (1) is identified as the (R, S, S, R)-[trans-IV] isomer and molecule (2) as the (R, R, S, S)-[trans-III] isomer. Molecular mechanics calculations provide a basis for understanding the structural and energetic relationships between the neutral and protonated forms of this tetraazamacrocyclic ligand.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry |
| Journal or Publication Title: | JOURNAL OF INCLUSION PHENOMENA AND MOLECULAR RECOGNITION IN CHEMISTRY |
| Publisher: | KLUWER ACADEMIC PUBL |
| ISSN: | 0923-0750 |
| Date: | 1993 |
| Volume: | 15 |
| Number: | 3 |
| Number of Pages: | 12 |
| Page Range: | pp. 293-304 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/21016 |
Data sourced from Thomson Reuters' Web of Knowledge
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