Information card for entry 7129880

Structure parameters

• Chemical name: RuC(BPh4)2
• Formula: C75 H65 B2 N7 Ru
• Calculated formula: C75 H65 B2 N7 Ru
• SMILES: [Ru]123([N]#CC)([n]4ccccc4CN4C=CN(C)C=34)[n]3c(cccc3)c3[n]2c(c2[n]1cccc2)ccc3.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Visible light-driven CO2 reduction with a Ru polypyridyl complex bearing an N-heterocyclic carbene moiety
• Authors of publication: Watanabe, Taito; Saga, Yutaka; Kosugi, Kento; Iwami, Hikaru; Kondo, Mio; Masaoka, Shigeyuki
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 40.5571 ± 0.0006 Å
• b: 24.8192 ± 0.0004 Å
• c: 24.1742 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24333.6 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No