Information card for entry 1571207

Structure parameters

• Formula: C31 H56 Au2 Cl6 N2 P2 Ti
• Calculated formula: C31 H56 Au2 Cl6 N2 P2 Ti
• SMILES: [Au](Cl)[P](Cc1[n]2[Ti](Cl)(Cl)(Cl)(Cl)[n]3c2c(cc1)ccc3C[P]([Au]Cl)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.CCCCC
• Title of publication: Pendulum-like hemilability in a Ti-based frustrated Lewis Trio.
• Authors of publication: Kounalis, Errikos; van Tongeren, Dylan; Melnikov, Stanislav; Lutz, Martin; Broere, Daniël L J
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5555 - 5563
• a: 15.1125 ± 0.0003 Å
• b: 20.187 ± 0.0005 Å
• c: 27.1948 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8296.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No