Information card for entry 1514658

Structure parameters

• Formula: C39 H29 B F10 N P
• Calculated formula: C39 H29 B F10 N P
• SMILES: P(/C(=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)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: 10.1806 ± 0.0005 Å
• b: 10.4896 ± 0.0003 Å
• c: 17.7612 ± 0.0008 Å
• α: 94.693 ± 0.003°
• β: 95.33 ± 0.005°
• γ: 112.36 ± 0.003°
• Cell volume: 1732.34 ± 0.13 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: 0.0454
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No