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
7.5969 ± 0.0004 Å
b
12.1995 ± 0.0007 Å
c
14.4439 ± 0.0008 Å
α
104.613 ± 0.0018°
β
95.7464 ± 0.0019°
γ
104.119 ± 0.0018°
Cell volume
1237.43 ± 0.12 Å3
Cell temperature
100 ± 2 K
Ambient diffraction temperature
100 K
Number of distinct elements
6
Space group number
2
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Residual factor for all reflections
0.0183
Residual factor for significantly intense reflections
0.0168
Weighted residual factors for significantly intense reflections
0.0405
Weighted residual factors for all reflections included in the refinement
0.0414
Goodness-of-fit parameter for all reflections included in the refinement