Information card for entry 1514657

Structure parameters

• Formula: C44 H26 B F15 N P
• Calculated formula: C44 H26 B F15 N P
• SMILES: P(C(=C([B](C#[N]C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)\c1c(c(c(c(c1F)F)F)F)F)\c1ccc(cc1)C)(c1ccccc1)c1ccccc1
• Title of publication: Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
• Authors of publication: Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2657
• a: 13.8351 ± 0.0008 Å
• b: 11.5678 ± 0.0008 Å
• c: 30.569 ± 0.003 Å
• α: 90°
• β: 101.896 ± 0.007°
• γ: 90°
• Cell volume: 4787.2 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No