Information card for entry 4064683

Structure parameters

• Formula: C74 H66 P4 Ru S8
• Calculated formula: C74 H66 P4 Ru S8
• SMILES: CC1=C(SC(=C2SC(=C(S2)C#C[Ru]23([P](c4ccccc4)(c4ccccc4)CC[P]2(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)CC[P]3(c2ccccc2)c2ccccc2)C#CC2=C(C)SC(=C3SC(=C(C)S3)C)S2)C)S1)C
• Title of publication: Electronically Coupled Tetrathiafulvalene Electrophores across a Non-innocent Acetylide‒Ruthenium Bridge
• Authors of publication: Vacher, Antoine; Barrière, Frédéric; Roisnel, Thierry; Piekara-Sady, Lidia; Lorcy, Dominique
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3570
• a: 11.2985 ± 0.0004 Å
• b: 13.1056 ± 0.0005 Å
• c: 13.631 ± 0.0005 Å
• α: 105.621 ± 0.002°
• β: 90.91 ± 0.002°
• γ: 114.311 ± 0.002°
• Cell volume: 1752.9 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No