Information card for entry 4321195

Structure parameters

• Formula: C126 H88 B2 F40 P4 Rh2 S4
• Calculated formula: C116 H64 B2 F40 P4 Rh2 S4
• SMILES: [B-](c1c(F)c(c(c(c1F)F)F)F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C1C[S]2c3ccc(cc3)[S]3CC[P](c4ccccc4)(c4ccccc4)[Rh]43[P](CC[S]4c3ccc(cc3)[S]3[Rh]2([P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(CC3)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Neutral Macrocycles via Halide-Induced Ring Opening of Binuclear Condensed Intermediates
• Authors of publication: Felicia M. Dixon; Adam H. Eisenberg; Joshua R. Farrell; Chad A. Mirkin; Louise M. Liable-Sands; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3432 - 3433
• a: 12.128 ± 0.0002 Å
• b: 15.7693 ± 0.0002 Å
• c: 16.0488 ± 0.0002 Å
• α: 91.9086 ± 0.0009°
• β: 102.412 ± 0.0007°
• γ: 96.2327 ± 0.0005°
• Cell volume: 2974.8 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.431
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No