Information card for entry 1572570

Structure parameters

• Formula: C77 H52 Cl4 N4 Pt2
• Calculated formula: C77 H52 Cl4 N4 Pt2
• Title of publication: π-Extended ligands with dual-binding behavior: hindered rotation unlocks unexpected reactivity in cyclometalated Pt complexes
• Authors of publication: Ota, Seiya; Soto, Miguel A.; Patrick, Brian O.; Kamal, Saeid; Lelj, Francesco; MacLachlan, Mark J.
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 12.775 ± 0.003 Å
• b: 15.586 ± 0.003 Å
• c: 16.27 ± 0.003 Å
• α: 80.19 ± 0.006°
• β: 76.548 ± 0.006°
• γ: 85.221 ± 0.006°
• Cell volume: 3101.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No