Information card for entry 7117275

Structure parameters

• Formula: C56 H78 B2 Cl4 F8 Ir2 N4
• Calculated formula: C56 H78 B2 Cl4 F8 Ir2 N4
• SMILES: [B](F)(F)(F)[F-].C(Cl)Cl.C12=[IrH]345678[c]9([c]3([cH]4[cH]5[cH]7[c]89C(C)C)C(C)C)N3C(=[IrH]457896[c]6([c]4([cH]5[cH]7[cH]8[c]69C(C)C)C(C)C)N1C=CN2c1c(C(C)C)cccc1C(C)C)N(C=C3)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: A bimetallic iridium(II) catalyst: [{Ir(IDipp)(H)}2][BF4]2 (IDipp = 1,3-bis(2,6-diisopropylphenylimidazol-2-ylidene))
• Authors of publication: Laura Rubio-Perez; Manuel Iglesias; Julen Munarriz; Victor Polo; Pablo J. Sanz Miguel; Jesus J. Perez-Torrente; Luis A. Oro
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9860
• a: 19.338 ± 0.002 Å
• b: 16.601 ± 0.002 Å
• c: 18.949 ± 0.002 Å
• α: 90°
• β: 95.101 ± 0.002°
• γ: 90°
• Cell volume: 6059.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No