Information card for entry 7036202

Structure parameters

• Formula: C40 H39 Cl3 N2 O P2 Ru
• Calculated formula: C40 H39 Cl3 N2 O P2 Ru
• SMILES: [RuH]12([P](CC[NH]1Cc1[n]2cccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.[Cl-]
• Title of publication: Probing the effect of heterocycle-bonding in PNX-type ruthenium pre-catalysts for reactions involving H2.
• Authors of publication: Xu, W.; Langer, R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 38
• Pages of publication: 16785 - 16790
• a: 16.0126 ± 0.0008 Å
• b: 12.492 ± 0.0007 Å
• c: 19.838 ± 0.0011 Å
• α: 90°
• β: 98.418 ± 0.002°
• γ: 90°
• Cell volume: 3925.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No