Information card for entry 1560243

Structure parameters

• Formula: C38 H44 Au Cl O P2
• Calculated formula: C38 H44 Au Cl O P2
• SMILES: [Au](Cl)[P](C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1)(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: 41.898 ± 0.003 Å
• b: 15.2834 ± 0.0004 Å
• c: 11.6875 ± 0.0009 Å
• α: 90°
• β: 93.097 ± 0.008°
• γ: 90°
• Cell volume: 7473.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No