Information card for entry 7041155

Structure parameters

• Formula: C60 H58 N12 O8 Ru2
• Calculated formula: C60 H58 N12 O8 Ru2
• SMILES: [Ru]12(OC(=O)c3[n]1c(ccc3)C(=O)N2c1cccc(N2[Ru]3(OC(=O)c4[n]3c(C2=O)ccc4)([n]2ccc(cc2)C)([n]2ccc(cc2)C)[n]2ccc(cc2)C)c1)([n]1ccc(cc1)C)([n]1ccc(cc1)C)[n]1ccc(cc1)C.N#CC.CC#N.O.O
• Title of publication: Catalyst-solvent interactions in a dinuclear Ru-based water oxidation catalyst.
• Authors of publication: Shatskiy, Andrey; Lomoth, Reiner; Abdel-Magied, Ahmed F; Rabten, Wangchuk; Laine, Tanja M.; Chen, Hong; Sun, Junliang; Andersson, Pher G.; Kärkäs, Markus D; Johnston, Eric V.; Åkermark, Björn
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 19024 - 19033
• a: 10.7785 ± 0.0007 Å
• b: 23.8622 ± 0.0011 Å
• c: 23.4218 ± 0.0015 Å
• α: 90°
• β: 100.611 ± 0.006°
• γ: 90°
• Cell volume: 5921 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No