Information card for entry 2021624

Structure parameters

• 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 ų
• 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