Information card for entry 7108635

Structure parameters

• Formula: C36 H17 B F20 N3 P
• Calculated formula: C36 H17 B F20 N3 P
• SMILES: [P]1(C(C[B]([N]=1N=Nc1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Anomalous Staudinger reaction at intramolecular frustrated P-B Lewis pair frameworks
• Authors of publication: Annika Stute; Lukas Heletta; Roland Frohlich; Constantin G. Daniliuc; Gerald Kehr; Gerhard Erker
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11739
• a: 38.3358 ± 0.0008 Å
• b: 11.6945 ± 0.0006 Å
• c: 17.4973 ± 0.0005 Å
• α: 90°
• β: 111.156 ± 0.002°
• γ: 90°
• Cell volume: 7315.7 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No