Information card for entry 4131671

Structure parameters

• Formula: C52 H54 N8 O7 Rh2 S2
• Calculated formula: C52 H54 N8 O7 Rh2 S2
• SMILES: c12ccc3ccc[n]4c3[n]2[Rh]235([n]6cccc7ccc8C(=O)O[Rh]45([n]8c67)(N(C=[N]2c2ccc(cc2)C)c2ccc(cc2)C)N(C=[N]3c2ccc(cc2)C)c2ccc(cc2)C)OC1=O.S(=O)(C)C.S(=O)(C)C.O
• Title of publication: New Rh₂(II,II) Complexes for Solar Energy Applications: Panchromatic Absorption and Excited-State Reactivity.
• Authors of publication: Whittemore, Tyler J.; Sayre, Hannah J.; Xue, Congcong; White, Travis A.; Gallucci, Judith C.; Turro, Claudia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 41
• Pages of publication: 14724 - 14732
• a: 10.5764 ± 0.0005 Å
• b: 36.38 ± 0.0019 Å
• c: 14.01 ± 0.0007 Å
• α: 90°
• β: 107.446 ± 0.002°
• γ: 90°
• Cell volume: 5142.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No