Information card for entry 4089208

Structure parameters

• Formula: C58 H36 B2 Co F20 N2
• Calculated formula: C58 H36 B2 Co F20 N2
• SMILES: c12ccccc1c1[n]([B]([C@H]2C(C)C)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)cc2c3c(cccc3)[C@H]([B]([n]2c1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C(C)C.[cH]12[cH]3[cH]4[cH]5[cH]1[Co]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Intramolecular N→B Coordination as a Stabilizing Scaffold for π-Conjugated Radical Anions with Tunable Redox Potentials
• Authors of publication: Grandl, Markus; Rudolf, Benjamin; Sun, Yu; Bechtel, Dominique F.; Pierik, Antonio J.; Pammer, Frank
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 14
• Pages of publication: 2527
• a: 10.0151 ± 0.0015 Å
• b: 12.069 ± 0.0018 Å
• c: 12.6447 ± 0.0017 Å
• α: 65.719 ± 0.014°
• β: 86.361 ± 0.011°
• γ: 68.329 ± 0.014°
• Cell volume: 1287.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No