Information card for entry 4512621

Structure parameters

• Chemical name: Piperazine-1,4-diium dibromide monohydrate
• Formula: C4 H14 Br2 N2 O
• Calculated formula: C4 H14 Br2 N2 O
• SMILES: C1C[NH2+]CC[NH2+]1.O.[Br-].[Br-]
• Title of publication: Efficient Diffusion-Controlled Ligand Exchange Crystal Growth of Isostructural Inorganic‒Organic Halogenidorhodates(III): The Missing Hexaiodidorhodate(III) Anion
• Authors of publication: Bujak, Maciej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1295
• a: 11.4831 ± 0.0005 Å
• b: 5.9049 ± 0.0002 Å
• c: 13.9367 ± 0.0006 Å
• α: 90°
• β: 108.393 ± 0.004°
• γ: 90°
• Cell volume: 896.72 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No