Information card for entry 4509843

Structure parameters

• Formula: C76 H64 Na O30 P3 Ru6
• Calculated formula: C76 H64 Na O30 P3 Ru6
• SMILES: C12=[O][Ru]4(O)(C#[O])(C#[O])OC5=[O][Ru]6(C#[O])(C#[O])(OC7=[O][Ru](C#[O])(C#[O])(O1)([OH2])[Ru]1(C#[O])(C#[O])[O]2[Ru]4([O]5[Ru]6([O]71)(C#[O])C#[O])(C#[O])C#[O])[OH2].[Na+].O.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)C.O.O
• Title of publication: Formic Acid As a Hydrogen Storage Medium: Ruthenium-Catalyzed Generation of Hydrogen from Formic Acid in Emulsions
• Authors of publication: Czaun, Miklos; Goeppert, Alain; Kothandaraman, Jotheeswari; May, Robert B.; Haiges, Ralf; Prakash, G. K. Surya; Olah, George A.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 311
• a: 16.3958 ± 0.0009 Å
• b: 17.5531 ± 0.0009 Å
• c: 17.6055 ± 0.0009 Å
• α: 101.46 ± 0.001°
• β: 113.756 ± 0.001°
• γ: 107.585 ± 0.001°
• Cell volume: 4111.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No