Information card for entry 2311514

Structure parameters

• Common name: 1S,4S-2,5-diazabicyclo[2.2.1]heptane dihydrobromode
• Chemical name: (1<i>S</i>,4<i>S</i>)-2,5-Diazoniabicyclo[2.2.1]heptane dibromide
• Formula: C5 H12 Br2 N2
• Calculated formula: C5 H12 Br2 N2
• SMILES: [C@@H]12[NH2+]C[C@@H]([NH2+]C1)C2.[Br-].[Br-]
• Title of publication: Crystal structure of (1<i>S</i>,4<i>S</i>)-2,5-diazo-niabi-cyclo[2.2.1]heptane dibromide.
• Authors of publication: Britvin, Sergey N.; Rumyantsev, Andrey M.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1861 - 1865
• a: 9.7298 ± 0.0006 Å
• b: 11.8643 ± 0.0005 Å
• c: 14.4933 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1673.07 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0147
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No