Information card for entry 7029872

Structure parameters

• Common name: Shvo catalyst
• Formula: C76 H58 O6 Ru2
• Calculated formula: C76 H58 O6 Ru2
• SMILES: [Ru]1234([c]5([c]4([c]3([c]2([c]15c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)O)(C#[O])(C#[O])[H][Ru]1234([c]5([c]4([c]3([c]2([c]15c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[O-])(C#[O])C#[O].c1cccc(c1)C.c1(ccccc1)C
• Title of publication: Substrate and product role in the Shvo's catalyzed selective hydrogenation of the platform bio-based chemical 5-hydroxymethylfurfural.
• Authors of publication: Pasini, Thomas; Solinas, Gavino; Zanotti, Valerio; Albonetti, Stefania; Cavani, Fabrizio; Vaccari, Angelo; Mazzanti, Andrea; Ranieri, Silvia; Mazzoni, Rita
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 10224 - 10234
• a: 13.2876 ± 0.0012 Å
• b: 15.3866 ± 0.0014 Å
• c: 17.1807 ± 0.0015 Å
• α: 63.423 ± 0.001°
• β: 80.922 ± 0.001°
• γ: 81.274 ± 0.001°
• Cell volume: 3089 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No