Information card for entry 1513630

Structure parameters

• Formula: C58 H40 B2 F12 N14 Rh2
• Calculated formula: C58 H40 B2 F12 N14 Rh2
• SMILES: [F-][B](F)(F)F.[F-][B](F)(F)F.CC#[N][Rh]123(N(C=[N]([Rh]43([N]#CC)([N](=CN1c1ccc(cc1)F)c1ccc(cc1)F)[n]1cccc3c1c1[n]4cccc1c1c3nccn1)c1ccc(cc1)F)c1ccc(cc1)F)[n]1cccc3c1c1[n]2cccc1c1c3nccn1
• Title of publication: Directional charge transfer and highly reducing and oxidizing excited states of new dirhodium(ii,ii) complexes: potential applications in solar energy conversion
• Authors of publication: Li, Zhanyong; Leed, Nicholas A.; Dickson-Karn, Nicole M.; Dunbar, Kim R.; Turro, Claudia
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 727
• a: 12.764 ± 0.003 Å
• b: 13.196 ± 0.003 Å
• c: 20.352 ± 0.004 Å
• α: 83.78 ± 0.03°
• β: 72.12 ± 0.03°
• γ: 66.51 ± 0.03°
• Cell volume: 2991.7 ± 1.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No