Information card for entry 4088716

Structure parameters

• Formula: C23 H24 Cl F6 N4 P Ru
• Calculated formula: C23 H24 Cl F6 N4 P Ru
• SMILES: [Ru]123456(Cl)([n]7c(N8C=1N(N=C8)c1ccccc1)cccc7)[c]1([cH]2[cH]4[c]5([cH]6[cH]31)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Dramatic Effect of Ancillary NHC Ligand in the Highly Selective Catalytic Oxidative Carbon‒Carbon Multiple Bond Cleavage
• Authors of publication: Gupta, Suraj K.; Sahoo, Sandeep K.; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2462
• a: 17.3769 ± 0.0006 Å
• b: 11.7733 ± 0.0004 Å
• c: 24.4785 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5007.9 ± 0.3 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No