Information card for entry 1560248

Structure parameters

• Formula: C38 H41 Au Cl F3 P2
• Calculated formula: C38 H41 Au Cl F3 P2
• SMILES: [Au](Cl)[P](C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(F)(F)F)(C1CCCCC1)C1CCCCC1
• Title of publication: Towards the rational design of ylide-substituted phosphines for gold(i)-catalysis: from inactive to ppm-level catalysis
• Authors of publication: Handelmann, Jens; Babu, Chatla Naga; Steinert, Henning; Schwarz, Christopher; Scherpf, Thorsten; Kroll, Alexander; Gessner, Viktoria H.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4329 - 4337
• a: 11.01072 ± 0.00016 Å
• b: 17.1399 ± 0.0002 Å
• c: 18.8182 ± 0.0002 Å
• α: 80.1354 ± 0.0011°
• β: 77.3539 ± 0.0012°
• γ: 89.9789 ± 0.0012°
• Cell volume: 3411.48 ± 0.08 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: 0.0244
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No