Information card for entry 4084310

Structure parameters

• Common name: 8 in manuscript
• Formula: C57.5 H46 Au B Cl F15 Fe N2
• Calculated formula: C57.5 H46 Au B Cl F15 Fe N2
• SMILES: [Au]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[C](#[C]1[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)[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.C(Cl)Cl
• Title of publication: Reactivity of Organogold Compounds with B(C6F5)3: Gold–Boron Transmetalation via σ-B/π-Au Species
• Authors of publication: Hansmann, Max M.; Rominger, Frank; Boone, Michael P.; Stephan, Douglas W.; Hashmi, A. Stephen K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4461
• a: 22.2634 ± 0.0013 Å
• b: 21.2876 ± 0.0012 Å
• c: 22.5234 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10674.6 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No