Information card for entry 4514105

Structure parameters

• Formula: C59 H49 Cl5 N4 O2 P2 Ru2
• Calculated formula: C59 H49 Cl5 N4 O2 P2 Ru2
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(cccc2)c2cccc[n]12)C#[O].[Ru]1(Cl)(Cl)(Cl)([n]2c(cccc2)c2[n]1cccc2)C#[O].ClCCl
• Title of publication: Catalytic Conversion of Alcohols to Carboxylic Acid Salts and Hydrogen with Alkaline Water
• Authors of publication: Sarbajna, Abir; Dutta, Indranil; Daw, Prosenjit; Dinda, Shrabani; Rahaman, S. M. Wahidur; Sarkar, Abheek; Bera, Jitendra K.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2786
• a: 11.8324 ± 0.0013 Å
• b: 14.2246 ± 0.0016 Å
• c: 18.611 ± 0.002 Å
• α: 86.239 ± 0.002°
• β: 84.443 ± 0.002°
• γ: 71.637 ± 0.002°
• Cell volume: 2956.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No