Information card for entry 1565235

Structure parameters

• Formula: C44 H59 B2 N2 P
• Calculated formula: C44 H59 B2 N2 P
• SMILES: P(c1ccccc1)(c1c([B]2(C3CCCC2CCC3)C#[N]C(C)(C)C)cccc1)c1c([B]2(C3CCCC2CCC3)C#[N]C(C)(C)C)cccc1
• Title of publication: Proton to Hydride Umpolung at a Phosphonium Center Via Electron Relay: A New Strategy for Main-Group Based Water Reduction
• Authors of publication: Oishi, Takumi; Lugo-Fuentes, Leonardo I.; Jing, Yichuan; Jimenez-Halla, Jose Oscar Carlos; Barroso-Flores, Joaquín; Nakamoto, Masaaki; Yamamoto, Yohsuke; Tsunoji, Nao; Shang, Rong
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 15.557 ± 0.018 Å
• b: 14.394 ± 0.016 Å
• c: 17.425 ± 0.019 Å
• α: 90°
• β: 97.347 ± 0.008°
• γ: 90°
• Cell volume: 3870 ± 8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No