Information card for entry 7036199

Structure parameters

• Formula: C38 H37 Cl4 N O P2 Ru
• Calculated formula: C38 H37 Cl4 N O P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3ccccc3)(c3ccccc3)CC[NH]2Cc2[o]1ccc2.ClCCl
• 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: 10.3466 ± 0.0004 Å
• b: 13.6086 ± 0.0006 Å
• c: 14.4808 ± 0.0006 Å
• α: 71.819 ± 0.001°
• β: 73.414 ± 0.0009°
• γ: 73.83 ± 0.001°
• Cell volume: 1815.93 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No