Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors
Authors of publication
Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.
Journal of publication
Acta Crystallographica Section B
Year of publication
2022
Journal volume
78
Journal issue
5
a
39.226 ± 0.004 Å
b
7.9811 ± 0.0009 Å
c
30.341 ± 0.004 Å
α
90°
β
106.162 ± 0.004°
γ
90°
Cell volume
9123.3 ± 1.8 Å3
Cell temperature
99.99 K
Ambient diffraction temperature
99.99 K
Number of distinct elements
6
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
0.0603
Residual factor for significantly intense reflections
0.0533
Weighted residual factors for significantly intense reflections
0.1144
Weighted residual factors for all reflections included in the refinement
0.1171
Goodness-of-fit parameter for all reflections included in the refinement