Information card for entry 4064445

Structure parameters

• Formula: C55 H39 B2 F20 N3
• Calculated formula: C55 H39 B2 F20 N3
• SMILES: [B]1([N](=C(C(=C(N1c1ccccc1)C)C=[NH][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)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1C
• 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: 16.0952 ± 0.0004 Å
• b: 10.0282 ± 0.0003 Å
• c: 31.9122 ± 0.0009 Å
• α: 90°
• β: 90.84 ± 0.001°
• γ: 90°
• Cell volume: 5150.3 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No