Information card for entry 1566665

Structure parameters

• Formula: C51 H48 Cl N4 O2 P3 Ru
• Calculated formula: C51 H48 Cl N4 O2 P3 Ru
• SMILES: c1([P]([RuH]23([P](Nc4[n]3c(N[P]2(c2ccccc2)c2ccccc2)ccc4)(c2ccccc2)c2ccccc2)C#[O])(c2ccccc2)c2ccccc2)ccccc1.[Cl-].O=CN(C)C
• Title of publication: Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation
• Authors of publication: Tossaint, Alex S.; Rebreyend, Christophe; Sinha, Vivek; Weber, Manuela; Canossa, Stefano; Pidko, Evgeny A.; Filonenko, Georgy A.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2972 - 2977
• a: 25.849 ± 0.005 Å
• b: 19.5041 ± 0.0003 Å
• c: 21.0152 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10595 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No