Information card for entry 7063456

Structure parameters

• Formula: C39 H47 N3 O S Ti
• Calculated formula: C39 H47 N3 O S Ti
• Title of publication: Syntheses and coordination chemistry of thiosemicarbazone-based titanium complexes
• Authors of publication: Schwitalla, Kevin; Claußen, Marie; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 42
• Pages of publication: 18066 - 18074
• a: 12.0547 ± 0.0003 Å
• b: 11.8933 ± 0.0003 Å
• c: 22.4765 ± 0.0005 Å
• α: 90°
• β: 101.864 ± 0.0012°
• γ: 90°
• Cell volume: 3153.62 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No