Information card for entry 4350201

Structure parameters

• Formula: C75 H122 N Na O9 Ru2
• Calculated formula: C75 H122 N Na O9 Ru2
• SMILES: [Ru]1234[Ru]56([O]([Na]([O]1c1c(ccc(c1O2)C(C)(C)C)C(C)(C)C)([O]3c1c(ccc(c1O4)C(C)(C)C)C(C)(C)C)[O]=C(C)C)c1c(ccc(c1O5)C(C)(C)C)C(C)(C)C)Oc1c(ccc(c1O6)C(C)(C)C)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Structural and spectroscopic characterization of a diruthenium o-dioxolene complex possessing a singly occupied molecular orbital delocalized over the entire molecule, [Ru2(3,6-DTBDiox)4]-.
• Authors of publication: Mochizuki, Katsunori; Kawamura, Takashi; Chang, Ho-Chol; Kitagawa, Susumu
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 3990 - 3997
• a: 15.74 ± 0.003 Å
• b: 21.911 ± 0.004 Å
• c: 22.556 ± 0.004 Å
• α: 90°
• β: 97.912 ± 0.002°
• γ: 90°
• Cell volume: 7705 ± 2 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No