Information card for entry 1555297

Structure parameters

• Formula: C20 H35 B N3 O P Ru
• Calculated formula: C20 H35 B N3 O P Ru
• SMILES: C12=CCC=C3[N]42[BH2][H][RuH]4(C#[O])([n]2c(cc(C)n32)C)[P](C1)(C(C)(C)C)C(C)(C)C
• 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: 14.9558 ± 0.0003 Å
• b: 15.4562 ± 0.0004 Å
• c: 19.3998 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4484.45 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No