Information card for entry 4082125

Structure parameters

• Formula: C30 H38 Cl3 F6 N4 P Ru
• Calculated formula: C30 H38 Cl3 F6 N4 P Ru
• SMILES: [Ru]123456(Cl)([n]7nn(cc7c7cccc[n]17)c1c(C(C)C)cccc1C(C)C)[cH]1[c]4(C(C)C)[cH]5[cH]6[c]3([cH]21)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 9.936 ± 0.0019 Å
• b: 16.588 ± 0.003 Å
• c: 20.836 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3434.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No