Information card for entry 4076755

Structure parameters

• Formula: C42 H62 O P2 Ru
• Calculated formula: C42 H62 O P2 Ru
• SMILES: [Ru]12345([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#CC(c1ccccc1)(c1ccccc1)CC(=O)C
• Title of publication: Reactivity of the Electron-Rich Allenylidene−Ruthenium Complexes [Cp*Ru{CCC(R)Ph}(dippe)][BPh4] (R = H, Ph). X-Ray Crystal Structure of a Novel Dicationic Ruthenium Carbyne (Cp* = C5Me5; dippe = 1,2-bis(diisopropylphosphine)ethane)
• Authors of publication: Bustelo, Emilio; Jiménez-Tenorio, Manuel; Mereiter, Kurt; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1903
• a: 12.771 ± 0.003 Å
• b: 15.094 ± 0.003 Å
• c: 20.385 ± 0.004 Å
• α: 90°
• β: 97.16 ± 0.01°
• γ: 90°
• Cell volume: 3898.9 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No