Information card for entry 4082127

Structure parameters

• Formula: C43 H60 Cl F6 N6 O P Ru
• Calculated formula: C43 H60 Cl F6 N6 O P Ru
• SMILES: [c]12([cH]3[Ru]45671(Cl)(c1[n+](nn(C)c1c1n(C)n[n+](c41)c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[c](C)([cH]35)[cH]7[cH]26)C(C)C.O=C(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 14.212 ± 0.004 Å
• b: 18.02 ± 0.005 Å
• c: 17.412 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4459 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No