Information card for entry 1564072

Structure parameters

• Formula: C70 H50 Cl8 N8 Ru2 S2
• Calculated formula: C70 H50 Cl8 N8 Ru2 S2
• Title of publication: Control of Dominant Conduction Orbitals by Peripheral Substituents in Paddle-Wheel Diruthenium Alkynyl Molecular Junctions
• Authors of publication: Ogawa, Shiori; Chattopadhyay, Swarup; Tanaka, Yuya; Ohto, Tatsuhiko; Tada, Tomofumi; Tada, Hirokazu; Fujii, Shintaro; Nishino, Tomoaki; Akita, Munetaka
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.9221 ± 0.0003 Å
• b: 19.5861 ± 0.0004 Å
• c: 23.0841 ± 0.0003 Å
• α: 90°
• β: 94.565 ± 0.002°
• γ: 90°
• Cell volume: 6725.3 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No