Information card for entry 4512622

Structure parameters

• Chemical name: Piperazine-1,4-diium diiodide diiodine
• Formula: C4 H12 I4 N2
• Calculated formula: C4 H12 I4 N2
• SMILES: [I-].II.[NH2+]1CC[NH2+]CC1.[I-]
• 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: 6.5186 ± 0.0003 Å
• b: 7.495 ± 0.0003 Å
• c: 8.1312 ± 0.0004 Å
• α: 64.635 ± 0.004°
• β: 68.06 ± 0.004°
• γ: 69.507 ± 0.004°
• Cell volume: 324.3 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No