Information card for entry 1514638

Structure parameters

• Formula: C40 H46 B2 F8 N12 Rh2
• Calculated formula: C40 H46 B2 F8 N12 Rh2
• SMILES: [Rh]12([Rh]([N](=NN2c2ccc(cc2)C)c2ccc(cc2)C)([N]#CC)([N](=NN1c1ccc(cc1)C)c1ccc(C)cc1)([N]#CC)[N]#CC)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
• Authors of publication: Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4470
• a: 14.135 ± 0.003 Å
• b: 21.331 ± 0.004 Å
• c: 31.17 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9398 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No