Information card for entry 4132519

Structure parameters

• Formula: C70 H66 P4 Ru Si2
• Calculated formula: C70 H66 P4 Ru Si2
• SMILES: C(#CC#CC#C[Si](C)(C)C)[Ru]12([P](c3ccccc3)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#CC#CC#C[Si](C)(C)C)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1
• Title of publication: "Doping" of Polyyne with an Organometallic Fragment Leads to Highly Conductive Metallapolyyne Molecular Wire.
• Authors of publication: Tanaka, Yuya; Kato, Yuya; Tada, Tomofumi; Fujii, Shintaro; Kiguchi, Manabu; Akita, Munetaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 32
• Pages of publication: 10080 - 10084
• a: 10.1725 ± 0.001 Å
• b: 11.8432 ± 0.0012 Å
• c: 13.0967 ± 0.0013 Å
• α: 87.134 ± 0.001°
• β: 83.968 ± 0.001°
• γ: 79.187 ± 0.001°
• Cell volume: 1540.5 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0504
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No