A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
Authors of publication
Rees, Gregory J.; Day, Stephen P.; Lari, Alberth; Howes, Andrew P.; Iuga, Dinu; Pitak, Mateusz B.; Coles, Simon J.; Threlfall, Terry L.; Light, Mark E.; Smith, Mark E.; Quigley, David; Wallis, John D.; Hanna, John V.
Journal of publication
CrystEngComm
Year of publication
2013
Journal volume
15
Journal issue
43
Pages of publication
8823
a
29.586 ± 0.002 Å
b
3.7964 ± 0.0003 Å
c
11.1214 ± 0.0008 Å
α
90°
β
97.096 ± 0.009°
γ
90°
Cell volume
1239.59 ± 0.16 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
0.0545
Residual factor for significantly intense reflections
0.0432
Weighted residual factors for significantly intense reflections
0.1054
Weighted residual factors for all reflections included in the refinement
0.1114
Goodness-of-fit parameter for all reflections included in the refinement
