Information card for entry 1560246

Structure parameters

• Formula: C45 H52 Au Cl P2
• Calculated formula: C45 H52 Au Cl P2
• SMILES: [Au](Cl)[P](C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1)C)(C1CCCCC1)C1CCCCC1.c1(ccccc1)C
• 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: 11.24594 ± 0.00015 Å
• b: 18.3601 ± 0.0002 Å
• c: 18.9125 ± 0.0003 Å
• α: 90°
• β: 95.9476 ± 0.0012°
• γ: 90°
• Cell volume: 3883.97 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No