Information card for entry 4082888

Structure parameters

• Formula: C80 H122 O8 P4 Ru2 S2
• Calculated formula: C80 H122 O8 P4 Ru2 S2
• SMILES: C(=C\c1ccc(/C=C/[Ru]2(C#[O])([O]=C(c3ccc(SC(=O)C)cc3)O2)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C)cc1)/[Ru]1([O]=C(c2ccc(SC(=O)C)cc2)O1)([P](C(C)C)(C(C)C)C(C)C)(C#[O])[P](C(C)C)(C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Divinylphenylene- and Ethynylvinylphenylene-Bridged Mono-, Di-, and Triruthenium Complexes for Covalent Binding to Gold Electrodes
• Authors of publication: Wuttke, Evelyn; Hervault, Yves-Marie; Polit, Walther; Linseis, Michael; Erler, Philipp; Rigaut, Stéphane; Winter, Rainer F.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4672
• a: 10.345 ± 0.002 Å
• b: 11.195 ± 0.002 Å
• c: 18.574 ± 0.004 Å
• α: 105.93 ± 0.03°
• β: 96.31 ± 0.03°
• γ: 93.62 ± 0.03°
• Cell volume: 2046.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1407
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No