Information card for entry 2105468

Structure parameters

• Chemical name: S-(+)-2-methylpiperazinediium dibromide
• Formula: C5 H14.5 Br2 N2 O0.25
• Calculated formula: C5 H14.5 Br2 N2 O0.25
• Title of publication: Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine
• Authors of publication: Reibenspies, Joseph; Bhuvanesh, Nattamai
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 288 - 293
• a: 6.0262 ± 0.0003 Å
• b: 11.555 ± 0.0006 Å
• c: 7.1392 ± 0.0004 Å
• α: 90°
• β: 107.018 ± 0.003°
• γ: 90°
• Cell volume: 475.35 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes