Information card for entry 4065437

Structure parameters

• Formula: C12 H18 B F4 N2 Rh
• Calculated formula: C12 H18 B F4 N2 Rh
• SMILES: [Rh]123([N]#CC)([N]#CC)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[B](F)(F)(F)[F-]
• Title of publication: Enthalpy vs Entropy Driven Complexation of Homoallylic Alcohols by Rh(I) Complexes.
• Authors of publication: Kang, Sung Ok; Lynch, Vincent M.; Day, Victor W.; Anslyn, Eric V.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6233 - 6240
• a: 10.3051 ± 0.0005 Å
• b: 20.6989 ± 0.0009 Å
• c: 34.9514 ± 0.0015 Å
• α: 90°
• β: 98.466 ± 0.002°
• γ: 90°
• Cell volume: 7374 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No