The "hockey sticks" effect revisited: the conformational and electronic properties of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM perspective.
Authors of publication
Bushmarinov, I. S.; Fedyanin, I. V.; Lyssenko, K. A.; Lapteva, V. L.; Pisarev, S. A.; Palyulin, V. A.; Zefirov, N. S.; Antipin, M. Yu
Journal of publication
The journal of physical chemistry. A
Year of publication
2011
Journal volume
115
Journal issue
45
Pages of publication
12738 - 12745
a
10.3212 ± 0.0004 Å
b
8.8807 ± 0.0003 Å
c
7.5565 ± 0.0003 Å
α
90°
β
93.299 ± 0.002°
γ
90°
Cell volume
691.48 ± 0.04 Å3
Cell temperature
120 ± 2 K
Ambient diffraction temperature
120 ± 2 K
Number of distinct elements
4
Space group number
15
Hermann-Mauguin space group symbol
C 1 2/c 1
Hall space group symbol
-C 2yc
Residual factor for all reflections
0.0405
Residual factor for significantly intense reflections
0.0349
Weighted residual factors for significantly intense reflections
0.0718
Weighted residual factors for all reflections included in the refinement
0.0741
Goodness-of-fit parameter for all reflections included in the refinement
