Information card for entry 4308879

Structure parameters

• Formula: C72 H112 Na2 O12 Ru2
• Calculated formula: C72 H112 Na2 O12 Ru2
• SMILES: [Ru]123([O]([Na]([O]4CCCC4)([O]4CCCC4)[O]2c2c(ccc(c2O3)C(C)(C)C)C(C)(C)C)c2c(ccc(c2O1)C(C)(C)C)C(C)(C)C)[Ru]123[O]([Na]([O]4CCCC4)([O]4CCCC4)[O]2c2c(ccc(c2O3)C(C)(C)C)C(C)(C)C)c2c(ccc(c2O1)C(C)(C)C)C(C)(C)C
• Title of publication: Substituent-Directed Structural and Physicochemical Controls of Diruthenium Catecholate Complexes with Ligand-Unsupported Ru-Ru Bonds
• Authors of publication: Ho-Chol Chang; Katsunori Mochizuki; Susumu Kitagawa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3799 - 3809
• a: 13.8142 ± 0.0005 Å
• b: 13.8142 ± 0.0005 Å
• c: 33.628 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5557.5 ± 0.4 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 5
• Space group number: 151
• Hermann-Mauguin space group symbol: P 31 1 2
• Hall space group symbol: P 31 2 (0 0 4)
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No