Information card for entry 1560245

Structure parameters

• Formula: C38 H44 P2
• Calculated formula: C38 H44 P2
• SMILES: P(=C(P(C1CCCCC1)C1CCCCC1)c1c(cccc1)C)(c1ccccc1)(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: 10.29027 ± 0.00019 Å
• b: 10.5467 ± 0.0002 Å
• c: 29.0177 ± 0.0006 Å
• α: 90°
• β: 96.2428 ± 0.0017°
• γ: 90°
• Cell volume: 3130.57 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No