Information card for entry 4064444

Structure parameters

• Formula: C36 H30 B F10 N3
• Calculated formula: C36 H30 B F10 N3
• SMILES: N(C(=C(C(=N\c1ccccc1)\C)C#[N][BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)c1c(cccc1C(C)C)C(C)C
• 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: 9.173 ± 0.0005 Å
• b: 13.9793 ± 0.0006 Å
• c: 14.9065 ± 0.0007 Å
• α: 66.006 ± 0.002°
• β: 85.949 ± 0.002°
• γ: 87.231 ± 0.002°
• Cell volume: 1741.55 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No