Macrocyclic ligand design. X-Ray, DFT and solution studies of the effect of N-methylation and N-benzylation of 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane on its affinity for selected transition and post-transition metal ions
Authors of publication
Hambley, Trevor W.; Lindoy, Leonard F.; Reimers, Jeffrey R.; Turner, Peter; Wei, Gang; Widmer-Cooper, Asaph N.
Journal of publication
Journal of the Chemical Society, Dalton Transactions
Year of publication
2001
Journal issue
5
Pages of publication
614
a
8.2659 ± 0.0004 Å
b
12.2862 ± 0.0006 Å
c
10.6536 ± 0.0005 Å
α
90°
β
110.668 ± 0.001°
γ
90°
Cell volume
1012.31 ± 0.08 Å3
Cell temperature
273.2 K
Ambient diffraction temperature
294 ± 2 K
Number of distinct elements
5
Space group number
14
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Residual factor for all reflections
0.0365
Residual factor for significantly intense reflections
0.0207
Weighted residual factors for all reflections
0.0245
Weighted residual factors for all reflections included in the refinement
0.0223
Goodness-of-fit parameter for all reflections
1.869
Goodness-of-fit parameter for all reflections included in the refinement
