Information card for entry 4084268

Structure parameters

• Formula: C54 H53 B F5 N2 O Rh
• Calculated formula: C54 H53 B F5 N2 O Rh
• SMILES: [Rh]12345([n]6ccccc6c6[n]1cccc6)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)c1c(F)c(F)c(F)c(F)c1F.O(CC)CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalytic C‒F Bond Hydrogenolysis of Fluoroaromatics by [(η5-C5Me5)RhI(2,2′-bipyridine)]
• Authors of publication: Nakai, Hidetaka; Jeong, Kihun; Matsumoto, Takahiro; Ogo, Seiji
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4349
• a: 14.7596 ± 0.0016 Å
• b: 12.8986 ± 0.0013 Å
• c: 24.292 ± 0.003 Å
• α: 90°
• β: 97.5714 ± 0.0012°
• γ: 90°
• Cell volume: 4584.3 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No