Information card for entry 4509845

Structure parameters

• Formula: C39 H32 O6 P2 Ru
• Calculated formula: C39 H32 O6 P2 Ru
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Ru]1(OC(=O)O1)(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)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: 19.0814 ± 0.0017 Å
• b: 10.8848 ± 0.0009 Å
• c: 15.6495 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3250.4 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No