Information card for entry 7105693

Structure parameters

• Formula: C23 H21 B F10 N2
• Calculated formula: C23 H21 B F10 N2
• SMILES: [n]1([nH]c(cc1C(C)(C)C)C(C)(C)C)[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Intramolecular heterolytic dihydrogen cleavage by a bifunctional frustrated pyrazolylborane Lewis pair
• Authors of publication: Eileen Theuergarten; Danny Schluns; Jorg Grunenberg; Constantin Daniliuc; Peter Jones; Matthias Tamm
• Journal of publication: Chem.Commun.
• Year of publication: 2010
• Journal volume: 46
• Pages of publication: 8561
• a: 10.1307 ± 0.0004 Å
• b: 10.1737 ± 0.0006 Å
• c: 12.0636 ± 0.0006 Å
• α: 87.644 ± 0.004°
• β: 75.184 ± 0.004°
• γ: 71.958 ± 0.006°
• Cell volume: 1141.93 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No