Information card for entry 7106732

Structure parameters

• Formula: C16 H30 B2 I2 N4
• Calculated formula: C16 H30 B2 I2 N4
• SMILES: [BH2]([n]1ccc(cc1)c1cc[n]([BH2][N](C)(C)C)cc1)[N](C)(C)C.[I-].[I-]
• Title of publication: A new building block for electroactive organic materials: Synthesis, cyclic voltammetry, single crystal X-ray structure, and ab initio treatment of a unique boron-based viologen
• Authors of publication: Scott C. Dorman; Richard A. O'Brien; Adam T. Lewis; E. Alan Salter; Andrzej Wierzbicki; Paul W. Hixon; Richard E. Sykora; Arsalan Mirjafari; James H. Davis
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9072
• a: 11.2757 ± 0.0017 Å
• b: 24.849 ± 0.003 Å
• c: 8.7892 ± 0.0008 Å
• α: 90°
• β: 110.468 ± 0.01°
• γ: 90°
• Cell volume: 2307.2 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No