Information card for entry 1514637

Structure parameters

• Formula: C42 H46 B2 F12 N10 O Rh2
• Calculated formula: C42 H46 B2 F12 N10 O Rh2
• SMILES: [Rh]12([Rh]([N](=CN1c1ccc(F)cc1)c1ccc(F)cc1)([N](=CN2c1ccc(cc1)F)c1ccc(F)cc1)([N]#CC)([N]#CC)[N]#CC)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].O(CC)CC.[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: 11.042 ± 0.002 Å
• b: 32.589 ± 0.007 Å
• c: 14.243 ± 0.003 Å
• α: 90°
• β: 100.66 ± 0.03°
• γ: 90°
• Cell volume: 5036.9 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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 all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No