Information card for entry 4086132

Structure parameters

• Formula: C39 H36 N2 O5 Ru2
• Calculated formula: C39 H36 N2 O5 Ru2
• SMILES: C(#[O])[Ru]12345(C#[O])[c]6([c]4([c]3([c]2([c]16c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)O[Ru]15(C#[O])(C#[O])[N](CC[N]1(C)C)(C)C
• Title of publication: Nitrogen-Based Ligands Accelerate Ammonia Borane Dehydrogenation with the Shvo Catalyst
• Authors of publication: Zhang, Xingyue; Lu, Zhiyao; Foellmer, Lena K.; Williams, Travis J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3732
• a: 9.3629 ± 0.0017 Å
• b: 17.807 ± 0.003 Å
• c: 20.791 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No