Information card for entry 4323993

Structure parameters

• Formula: C41 H36 B N3 O2 Ru
• Calculated formula: C41 H36 B N3 O2 Ru
• SMILES: [RuH](C#[O])(C#[O])([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ru3(CO)12 in Acidic Media. Intermediates of the Acid-Cocatalyzed Water-Gas Shift Reaction (WGSR)
• Authors of publication: Giuseppe Fachinetti; Tiziana Funaioli; Lorenzo Lecci; Fabio Marchetti
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 7217 - 7224
• a: 9.7604 ± 0.0006 Å
• b: 9.7604 ± 0.0009 Å
• c: 64.244 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5300.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.0764
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No