Information card for entry 1572568

Structure parameters

• Formula: C38 H24 Cl2 N2 Pt
• Calculated formula: C38 H24 Cl2 N2 Pt
• SMILES: c1cccc2c3c4cc5ccccc5cc4ccc3[Pt]3([n]12)([n]1ccccc1c1c2cc4ccccc4cc2ccc31)(Cl)Cl
• 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
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 14644 - 14650
• a: 14.9481 ± 0.0007 Å
• b: 8.4291 ± 0.0004 Å
• c: 21.4418 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2701.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No