Information card for entry 4312326

Structure parameters

• Formula: C70 H60 B2 Cl4 F16 Ir2 P4 S4
• Calculated formula: C70 H60 B2 Cl4 F16 Ir2 P4 S4
• SMILES: [B](F)(F)(F)[F-].c1([P]2(c3ccccc3)[Ir]34[P](CC[S]3c3c(c(c(c(F)c3F)[S]3CC[P](c5ccccc5)(c5ccccc5)[Ir]53[P](CC[S]5c3c(c(c(c(F)c3F)[S]4CC2)F)F)(c2ccccc2)c2ccccc2)F)F)(c2ccccc2)c2ccccc2)ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Fine-Tuning the Weak-Link Approach: Effect of Ligand Electron Density on the Formation of Rhodium(I) and Iridium(I) Metallomacrocycles
• Authors of publication: Martin S. Masar; Maxim V. Ovchinnikov; Chad A. Mirkin; Lev N. Zakharov; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6851 - 6858
• a: 16.243 ± 0.002 Å
• b: 13.7234 ± 0.0018 Å
• c: 17.778 ± 0.002 Å
• α: 90°
• β: 112.203 ± 0.002°
• γ: 90°
• Cell volume: 3669 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No