Information card for entry 7056604

Structure parameters

• Formula: C27 H31 Cl F6 N3 P Ru
• Calculated formula: C27 H31 Cl F6 N3 P Ru
• SMILES: [Ru]123456(Cl)([n]7c(N8C=6N(C=C8)Cc6ccccc6)cccc7)[c]6(C)[c]1(C)[c]2([c]3(C)[c]4([c]56C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Aryl Appended Neutral and Cationic Half-sandwich Ruthenium(II)-NHC Complexes: Synthesis, Characterisation and Catalytic Applications
• Authors of publication: Ramaiah, Danaboyina; Viji, Mambattakkara; Tyagi, Nidhi; Naithani, Neeraj
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 12736 - 12745
• a: 29.1612 ± 0.0011 Å
• b: 12.5438 ± 0.0005 Å
• c: 16.5284 ± 0.0006 Å
• α: 90°
• β: 103.261 ± 0.002°
• γ: 90°
• Cell volume: 5884.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No