Information card for entry 4084316

Structure parameters

• Formula: C53 H41 Au B F15 N2
• Calculated formula: C53 H41 Au B F15 N2
• SMILES: CC(c1c(N2C=CN(c3c(cccc3C(C)C)C(C)C)C2=[Au]2[C]([B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(c(F)c(c3F)F)F)c3c(F)c(F)c(c(F)c3F)F)#[C]2c2ccccc2)c(C(C)C)ccc1)C
• 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: 12.7592 ± 0.0008 Å
• b: 19.3239 ± 0.0014 Å
• c: 20.095 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4954.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No