Information card for entry 4088715

Structure parameters

• Formula: C24 H25 Cl F6 N3 P Ru
• Calculated formula: C24 H25 Cl F6 N3 P Ru
• SMILES: [Ru]123456(Cl)([n]7c(N8C=1N(c1ccccc1)C=C8)cccc7)[cH]1[c]3([cH]6[cH]4[c]5(C(C)C)[cH]21)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: 17.302 ± 0.003 Å
• b: 11.7107 ± 0.0018 Å
• c: 25.039 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5073.4 ± 1.4 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: 0.0285
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No