Information card for entry 1564070

Structure parameters

• Formula: C70 H58 N8 Ru2 S2
• Calculated formula: C70 H58 N8 Ru2 S2
• SMILES: c1(ccccc1)[N]1=CN(c2ccccc2)[Ru]234([N](=CN(c5ccccc5)[Ru]12(C#Cc1ccc(SC)cc1)(N(C=[N]3c1ccccc1)c1ccccc1)N(C=[N]4c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1ccc(SC)cc1
• 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: 24.113 ± 0.0004 Å
• b: 15.1675 ± 0.0003 Å
• c: 16.6699 ± 0.0003 Å
• α: 90°
• β: 104.8 ± 0.002°
• γ: 90°
• Cell volume: 5894.48 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No