Information card for entry 4077055

Structure parameters

• Formula: C31 H21 Cl O3 Ru
• Calculated formula: C31 H21 Cl O3 Ru
• SMILES: [Ru]1234(Cl)([c]5([c]4([c]3([c]2([c]15c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)O)(C#[O])C#[O]
• Title of publication: Facile Synthesis of (η5-Ph4C4COH)(CO)2RuCl and Catalytic Oxidation of Alcohols with Chloroform
• Authors of publication: Jung, Hyun Min; Choi, Jun Ho; Lee, Soon Ok; Kim, Yu Hwan; Park, Jung Hye; Park, Jaiwook
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 25
• Pages of publication: 5674
• a: 11.7387 ± 0.0003 Å
• b: 8.141 ± 0.0002 Å
• c: 27.119 ± 0.0007 Å
• α: 90°
• β: 101.54 ± 0.001°
• γ: 90°
• Cell volume: 2539.23 ± 0.11 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No