Information card for entry 1555298

Structure parameters

• Formula: C45 H53 N3 O P2 Ru
• Calculated formula: C45 H53 N3 O P2 Ru
• SMILES: c12cccc3[n]2[Ru](C#[O])([n]2c(cc(C)n32)C)([P](C1)(C(C)(C)C)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1C
• Title of publication: Ammonia borane and hydrazine bis(borane) dehydrogenation mediated by an unsymmetrical (PNN) ruthenium pincer hydride: metal‒ligand cooperation for hydrogen production
• Authors of publication: Luconi, Lapo; Demirci, Umit B.; Peruzzini, Maurizio; Giambastiani, Giuliano; Rossin, Andrea
• Journal of publication: Sustainable Energy & Fuels
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2583
• a: 10.512 ± 0.005 Å
• b: 12.577 ± 0.006 Å
• c: 16.003 ± 0.006 Å
• α: 90°
• β: 108.396 ± 0.005°
• γ: 90°
• Cell volume: 2007.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No