Information card for entry 4514104

Structure parameters

• Formula: C54 H47 Cl5 N4 O P2 Ru
• Calculated formula: C54 H47 Cl5 N4 O P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2cccc3c2[n]1c(/C=N/Nc1ccccc1)cc3)C#[O].ClCCl.ClCCl.[Cl-]
• 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: 14.2935 ± 0.0009 Å
• b: 18.4185 ± 0.0011 Å
• c: 22.7313 ± 0.0013 Å
• α: 90°
• β: 108.44 ± 0.004°
• γ: 90°
• Cell volume: 5677.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0965
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No