Information card for entry 7025828

Structure parameters

• Formula: C50 H43 B F10 N3 P
• Calculated formula: C50 H43 B F10 N3 P
• SMILES: C1CP(c2c(cc(cc2C)C)C)(c2c(cc(cc2C)C)C)=[N]([B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)N=Nc1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Addition reactions to the intramolecular mesityl2P-CH2-CH2-B(C6F5)2 frustrated Lewis pair.
• Authors of publication: Mömming, Cornelia M; Kehr, Gerald; Wibbeling, Birgit; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 32
• Pages of publication: 7556 - 7564
• a: 15.8351 ± 0.0004 Å
• b: 13.8395 ± 0.0004 Å
• c: 21.6049 ± 0.0007 Å
• α: 90°
• β: 109.595 ± 0.001°
• γ: 90°
• Cell volume: 4460.5 ± 0.2 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: 0.053
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No