Information card for entry 2021624
Chemical name |
6-Hydroxy-1,4-diazepane-1,4-diium dibromide |
Formula |
C5 H14 Br2 N2 O |
Calculated formula |
C5 H14 Br2 N2 O |
SMILES |
C1(C[NH2+]CC[NH2+]C1)O.[Br-].[Br-] |
Title of publication |
HBr or not HBr? That is the question: crystal structure of 6-hydroxy-1,4-diazepane-1,4-diium dibromide redetermined |
Authors of publication |
Piontek, Mateusz; Morgenstern, Bernd; Steinbrück, Nils; Oberhausen, Bastian; Kickelbick, Guido; Hegetschweiler, Kaspar |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2019 |
Journal volume |
75 |
Journal issue |
6 |
a |
7.7005 ± 0.0004 Å |
b |
9.2774 ± 0.0005 Å |
c |
12.6853 ± 0.0006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
906.25 ± 0.08 Å3 |
Cell temperature |
142 ± 2 K |
Ambient diffraction temperature |
142 ± 2 K |
Number of distinct elements |
5 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0483 |
Residual factor for significantly intense reflections |
0.0372 |
Weighted residual factors for significantly intense reflections |
0.0594 |
Weighted residual factors for all reflections included in the refinement |
0.0632 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.932 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2021624.html