Information card for entry 4107096

Structure parameters

• Formula: C84 H86 O2 P4 Ru2
• Calculated formula: C84 H86 O2 P4 Ru2
• SMILES: C(#Cc1c(cc(C#C[Ru]23456([c]7([c]2([c]3([c]5([c]67C)C)C)C)C)[P](CC[P]4(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c(c1)OC)OC)[Ru]12345([c]6([c]1([c]2([c]4([c]56C)C)C)C)C)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Simultaneous Bridge-Localized and Mixed-Valence Character in Diruthenium Radical Cations Featuring Diethynylaromatic Bridging Ligands
• Authors of publication: Mark A. Fox; Boris Le Guennic; Rachel L. Roberts; Daniel A. Brue; Dmitry S. Yufit; Judith A. K. Howard; Gabriele Manca; Jean-François Halet; František Hartl; Paul J. Low
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18433 - 18446
• a: 12.2385 ± 0.0003 Å
• b: 22.4341 ± 0.0005 Å
• c: 13.0592 ± 0.0003 Å
• α: 90°
• β: 99.025 ± 0.001°
• γ: 90°
• Cell volume: 3541.14 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No