Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.
Authors of publication
Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu
Journal of publication
Physical chemistry chemical physics : PCCP
Year of publication
2016
Journal volume
18
Journal issue
20
Pages of publication
14104 - 14112
a
14.2649 ± 0.0005 Å
b
18.1921 ± 0.0005 Å
c
23.1012 ± 0.0007 Å
α
90°
β
90°
γ
90°
Cell volume
5995 ± 0.3 Å3
Cell temperature
100 ± 2 K
Ambient diffraction temperature
100 ± 2 K
Number of distinct elements
6
Space group number
61
Hermann-Mauguin space group symbol
P b c a
Hall space group symbol
-P 2ac 2ab
Residual factor for all reflections
0.0929
Residual factor for significantly intense reflections
0.0587
Weighted residual factors for significantly intense reflections
0.114
Weighted residual factors for all reflections included in the refinement
0.1291
Goodness-of-fit parameter for all reflections included in the refinement
