Information card for entry 4063850

Structure parameters

• Formula: C80 H74 Ag2 B2 F8 Ir2 O6 P4
• Calculated formula: C52 H74 Ag2 B2 Cl8 F8 Ir2 O6 P4
• SMILES: [B](F)(F)(F)[F-].C(#[O])[Ir]1234c5c[cH](ccc5O[P]1(C(C)C)C(C)C)[Ag]1[cH]5c6c(ccc5)O[P](C(C)C)(C(C)C)[Ir]56(C#[O])(c6c[cH]([Ag]([cH]7c2c(ccc7)O[P]3(C(C)C)C(C)C)[Cl]4)ccc6O[P]5(C(C)C)C(C)C)[Cl]1.C(Cl)(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Activation of a Nonstrained C(sp2)−C(sp2) Single Bond in a Vaska Complex Analogue Using Chelating Assistance
• Authors of publication: Obenhuber, Andreas; Ruhland, Klaus
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 171
• a: 11.5232 ± 0.0006 Å
• b: 18.726 ± 0.0009 Å
• c: 15.6066 ± 0.0008 Å
• α: 90°
• β: 94.88 ± 0.002°
• γ: 90°
• Cell volume: 3355.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No