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Information card for entry 2021624
Preview
Coordinates | 2021624.cif |
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Structure factors | 2021624.hkl |
Original IUCr paper | HTML |
Chemical name | 6-Hydroxy-1,4-diazepane-1,4-diium dibromide |
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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 |
Revision | Date | Message | Files |
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215244 (current) | 2019-05-17 | cif/ hkl/ Adding structures of 2021624 via cif-deposit CGI script. |
2021624.cif 2021624.hkl |
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Users of the data should acknowledge the original authors of the
structural data.