Information card for entry 4082129

Structure parameters

• Formula: C39 H51 Cl3 F6 Ir N6 P
• Calculated formula: C39 H51 Cl3 F6 Ir N6 P
• SMILES: c1c2c3cn(c4c(cccc4C(C)C)C(C)C)n[n]3[Ir]3456([c]7(C)[c]3([c]4(C)[c]5(C)[c]67C)C)([n]2nn1c1c(cccc1C(C)C)C(C)C)Cl.C(Cl)Cl.[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: 16.3007 ± 0.0012 Å
• b: 15.9298 ± 0.0012 Å
• c: 16.8752 ± 0.0013 Å
• α: 90°
• β: 97.219 ± 0.004°
• γ: 90°
• Cell volume: 4347.2 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No