Information card for entry 7112747

Structure parameters

• Formula: C47 H19 Al Cl2 F36 O4
• Calculated formula: C47 H19 Al Cl2 F36 O4
• SMILES: [Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[C+]12c3c4ccc5ccc6ccc7c(c6c35)c2c(cc7)C=C[C@@]21c1c([C@H]4C2)cccc1.ClCCl.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[C+]12c3c4ccc5ccc6ccc7c(c6c35)c2c(cc7)C=C[C@]21c1c([C@@H]4C2)cccc1.ClCCl
• Title of publication: Gold(I) mediated rearrangement of [7]-helicene to give a benzo[cd]pyrenium cation embedded in a chiral framework
• Authors of publication: Raphael J. F. Berger; Matthew J. Fuchter; Ingo Krossing; Henry S. Rzepa; Julia Schaefer; Harald Scherer
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5251
• a: 14.1452 ± 0.0006 Å
• b: 14.4666 ± 0.0005 Å
• c: 14.8725 ± 0.0006 Å
• α: 80.425 ± 0.002°
• β: 63.572 ± 0.002°
• γ: 68.429 ± 0.002°
• Cell volume: 2534.46 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No