Information card for entry 4347807

Structure parameters

• Formula: C44 H40 N4 S4 Th
• Calculated formula: C44 H40 N4 S4 Th
• SMILES: c1(ccccc1)S[Th]([n]1ccccc1)([n]1ccccc1)(Sc1ccccc1)([n]1ccccc1)([n]1ccccc1)(Sc1ccccc1)Sc1ccccc1
• Title of publication: Thorium Compounds with Bonds to Sulfur or Selenium: Synthesis, Structure, and Thermolysis.
• Authors of publication: Rehe, David; Kornienko, Anna Y.; Emge, Thomas J.; Brennan, John G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 6961 - 6967
• a: 10.5686 ± 0.0005 Å
• b: 12.0162 ± 0.0006 Å
• c: 16.5583 ± 0.0008 Å
• α: 90°
• β: 100.986 ± 0.0009°
• γ: 90°
• Cell volume: 2064.28 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No