Information card for entry 4347162

Structure parameters

• Formula: C36 H56 Cl4 N8 S4 Ta4
• Calculated formula: C36 H56 Cl4 N8 S4 Ta4
• SMILES: C(C)(C)(C)N=[Ta]12([S]3[Ta]4(=NC(C)(C)C)([S]1[Ta]1(=NC(C)(C)C)([S]4[Ta]3(=NC(C)(C)C)([S]21)(Cl)[n]1ccccc1)(Cl)[n]1ccccc1)(Cl)[n]1ccccc1)(Cl)[n]1ccccc1
• Title of publication: Systematic Approach for the Construction of Niobium and Tantalum Sulfide Clusters.
• Authors of publication: Gómez, Manuel; Hernández-Prieto, Cristina; Martín, Avelino; Mena, Miguel; Santamaría, Cristina
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 3815 - 3821
• a: 17.542 ± 0.004 Å
• b: 17.542 ± 0.003 Å
• c: 23.549 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7247 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No