Information card for entry 4350202

Structure parameters

• Formula: C75 H122 N O9 Ru2
• Calculated formula: C75 H122 N O9 Ru2
• SMILES: c12c(ccc(c1O[Ru]1(O2)(Oc2c(ccc(c2O1)C(C)(C)C)C(C)(C)C)[Ru]12(Oc3c(ccc(c3O1)C(C)(C)C)C(C)(C)C)Oc1c(ccc(c1O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(C)C
• 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: 13.01 ± 0.0005 Å
• b: 13.01 ± 0.0005 Å
• c: 45.73 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7740.3 ± 0.5 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 5
• Space group number: 91
• Hermann-Mauguin space group symbol: P 41 2 2
• Hall space group symbol: P 4w 2c
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No