Information card for entry 4069416

Structure parameters

• Common name: JMM1052
• Chemical name: JMM1052
• Formula: C70 H32 B2 F40 Ir2 O2
• Calculated formula: C70 H32 B2 F40 Ir2 O2
• SMILES: [B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(c1F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[c]12([c]3(C)[IrH]451(C#[O])([c]2([c]4([c]35C)C)C)[IrH]1234(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Dinuclear Iridium Complexes Containing Cp* and Carbonyl Ligands: Synthesis, Structure, and Reactivity
• Authors of publication: Meredith, Joseph M.; Goldberg, Karen I.; Kaminsky, Werner; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3546
• a: 11.2595 ± 0.0002 Å
• b: 12.5616 ± 0.0003 Å
• c: 13.0354 ± 0.0002 Å
• α: 84.3822 ± 0.001°
• β: 65.2489 ± 0.0011°
• γ: 87.8949 ± 0.0008°
• Cell volume: 1666.26 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No