Information card for entry 1567562

Structure parameters

• Formula: C49 H46 B2 F8 N4 O P2 Ru
• Calculated formula: C49 H46 B2 F8 N4 O P2 Ru
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2ccccc2C=[N]1CCn1c[n+](cc1)C)C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Nitrogen–nitrogen-functionalized N-heterocyclic carbene ruthenium(ii) complexes realized efficient CO2 hydrogenation to formate
• Authors of publication: Gong, Huihua; Cui, Tianhua; Liu, Zheyuan; Zheng, Yanling; Zheng, Xueli; Fu, Haiyan; Yuan, Maolin; Chen, Hua; Xu, Jiaqi; Li, Ruixiang
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 6213 - 6218
• a: 10.0485 ± 0.0005 Å
• b: 17.8373 ± 0.0009 Å
• c: 26.9426 ± 0.0015 Å
• α: 90°
• β: 98.285 ± 0.005°
• γ: 90°
• Cell volume: 4778.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 8
• 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: 0.11
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No