Information card for entry 4082126

Structure parameters

• Formula: C39 H50 Cl3 F6 N6 P Ru
• Calculated formula: C39 H50 Cl3 F6 N6 P Ru
• SMILES: c1c(c(c(C(C)C)cc1)n1n[n]2c(c3[n](nn(c4c(cccc4C(C)C)C(C)C)c3)[Ru]345672([cH]2[c]3([cH]4[cH]5[c]6([cH]72)C)C(C)C)Cl)c1)C(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Arene‒Ruthenium(II) and −Iridium(III) Complexes with “Click”-Based Pyridyl-triazoles, Bis-triazoles, and Chelating Abnormal Carbenes: Applications in Catalytic Transfer Hydrogenation of Nitrobenzene
• Authors of publication: Hohloch, Stephan; Suntrup, Lisa; Sarkar, Biprajit
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7376
• a: 25.763 ± 0.002 Å
• b: 16.6619 ± 0.0016 Å
• c: 21.024 ± 0.002 Å
• α: 90°
• β: 102.027 ± 0.005°
• γ: 90°
• Cell volume: 8826.7 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No