Information card for entry 2235021

Structure parameters

• Chemical name: 1,4-Dimethylpiperazine-1,4-diium dibromide dihydrate
• Formula: C6 H20 Br2 N2 O2
• Calculated formula: C6 H20 Br2 N2 O2
• SMILES: C[NH+]1CC[NH+](C)CC1.O.[Br-].O.[Br-]
• Title of publication: 1,4-Dimethylpiperazine-1,4-diium dibromide dihydrate
• Authors of publication: Sun, Su-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1703
• a: 6.2975 ± 0.0013 Å
• b: 7.018 ± 0.0014 Å
• c: 7.2143 ± 0.0014 Å
• α: 71.54 ± 0.03°
• β: 86.62 ± 0.03°
• γ: 85.54 ± 0.03°
• Cell volume: 301.32 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes