Information card for entry 7056729

Structure parameters

• Formula: C52 H58 N6 O2 Pt S2
• Calculated formula: C52 H58 N6 O2 Pt S2
• SMILES: [Pt]1([n]2cccc3ccc4ccc[n]1c4c23)(S/C(=N/C(=O)c1cccc2ccccc12)N(CCCC)CCCC)S/C(=N/C(=O)c1cccc2ccccc12)N(CCCC)CCCC
• Title of publication: Rare, Hypodentate L-κS Coordination Mode of N,N-dialkyl-N’-aroylthioureas leads to Unprecedented Mixed-ligand [Pt(phen)(L-κS)2] Complexes..
• Authors of publication: Koch, Klaus R.; Kotze, Izak; smith, vincent; Kangara, Edmore F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 32.089 ± 0.005 Å
• b: 10.5036 ± 0.0015 Å
• c: 13.786 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4646.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No