Information card for entry 7118863

Structure parameters

• Common name: Ru(dppe)2(CCPy)2
• Chemical name: Ru(dppe)2(CCPy)2
• Formula: C67 H58 Cl2 N2 P4 Ru
• Calculated formula: C67 H58 Cl2 N2 P4 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)(C#Cc1ccncc1)(C#Cc1ccncc1)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Organometallic molecular wires as versatile modules for energy-level alignment of the metal-molecule-metal junction.
• Authors of publication: Sugimoto, Kaho; Tanaka, Yuya; Fujii, Shintaro; Tada, Tomofumi; Kiguchi, Manabu; Akita, Munetaka
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 34
• Pages of publication: 5796 - 5799
• a: 10.5042 ± 0.0009 Å
• b: 12.4115 ± 0.0011 Å
• c: 22.3482 ± 0.0019 Å
• α: 75.394 ± 0.001°
• β: 77.732 ± 0.001°
• γ: 86.444 ± 0.001°
• Cell volume: 2754.9 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No