Information card for entry 4064446

Structure parameters

• Formula: C50 H32 B F10 N3 P2
• Calculated formula: C50 H32 B F10 N3 P2
• SMILES: P(Nc1ccccc1)(=C(P(=Nc1ccccc1)(c1ccccc1)c1ccccc1)C#[N][BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1
• Title of publication: Reactions of Topologically Related “nacnacH-CN” and “P-nacnacH-CN” Chelate Ligand Systems with HB(C6F5)2
• Authors of publication: Spannhoff, Kirsten; Rojas, Rene; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2377
• a: 12.8718 ± 0.0004 Å
• b: 13.1734 ± 0.0004 Å
• c: 16.16 ± 0.0006 Å
• α: 94.01 ± 0.001°
• β: 109.163 ± 0.002°
• γ: 119.124 ± 0.003°
• Cell volume: 2171.72 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No