Information card for entry 1560028

Structure parameters

• Chemical name: C39H42AuB2F8N2PS
• Formula: C39 H42 Au B2 F8 N2 P S
• Calculated formula: C39 H42 Au B2 F8 N2 P S
• SMILES: [Au]([S]1CCCC1)[P](c1ccccc1[C+](c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Ligand-enforced intimacy between a gold cation and a carbenium ion: impact on stability and reactivity
• Authors of publication: Litle, Elishua D.; Wilkins, Lewis C.; Gabbaï, François P.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3929 - 3936
• a: 10.2268 ± 0.0008 Å
• b: 8.5127 ± 0.0008 Å
• c: 45.347 ± 0.004 Å
• α: 90°
• β: 94.336 ± 0.002°
• γ: 90°
• Cell volume: 3936.5 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 8
• 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: 0.1908
• Residual factor for significantly intense reflections: 0.1456
• Weighted residual factors for significantly intense reflections: 0.2693
• Weighted residual factors for all reflections included in the refinement: 0.286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No