Information card for entry 7036200

Structure parameters

• Formula: C44 H43 Cl2 N P2 Ru S
• Calculated formula: C44 H43 Cl2 N P2 Ru S
• SMILES: c1ccccc1[P](c1ccccc1)(c1ccccc1)[Ru]12([NH](Cc3ccc[s]23)CC[P]1(c1ccccc1)c1ccccc1)(Cl)Cl.c1ccccc1C
• 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: 15.105 ± 0.003 Å
• b: 23.88 ± 0.005 Å
• c: 10.858 ± 0.002 Å
• α: 90°
• β: 100.75 ± 0.03°
• γ: 90°
• Cell volume: 3847.8 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No