DFT calculations, structural and spectroscopic studies on the products formed between IBr and N,N'-dimethylbenzoimidazole-2(3H)-thione and -2(3H)-selone.
Authors of publication
Aragoni, M. Carla; Arca, Massimiliano; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano
Journal of publication
Dalton transactions (Cambridge, England : 2003)
Year of publication
2005
Journal issue
13
Pages of publication
2252 - 2258
a
7.221 ± 0.002 Å
b
9.82 ± 0.002 Å
c
17.157 ± 0.003 Å
α
90°
β
95.6 ± 0.02°
γ
90°
Cell volume
1210.8 ± 0.5 Å3
Cell temperature
293 ± 2 K
Ambient diffraction temperature
293 ± 2 K
Number of distinct elements
6
Space group number
14
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Residual factor for all reflections
0.0536
Residual factor for significantly intense reflections
0.0282
Weighted residual factors for significantly intense reflections
0.0715
Weighted residual factors for all reflections included in the refinement
0.0793
Goodness-of-fit parameter for all reflections included in the refinement
