Information card for entry 7711373

Structure parameters

• Formula: C40 H36 N2 Pt S
• Calculated formula: C40 H36 N2 Pt S
• SMILES: [Pt]12([n]3c(c4c2cccc4)cc(cc3c2[n]1c1ccccc1s2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C#Cc1ccccc1
• Title of publication: Isoelectronic Pt(II) Complexes of Cyclometalating C^N^N Ligands with Phenyl/(Benzo)thiophenyl and Pyridyl/(Benzo)thiazolyl Moieties
• Authors of publication: Krause, Maren; Friedel, Joshua; Buss, Stefan; Bruenkink, Dana; Berger, Annemarie; Strassert, Cristian Alejandro; Doltsinis, Nikos; Klein, Axel
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.1805 ± 0.0004 Å
• b: 37.3146 ± 0.0019 Å
• c: 6.7184 ± 0.0002 Å
• α: 90°
• β: 100.192 ± 0.003°
• γ: 90°
• Cell volume: 3252.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56076 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No