Information card for entry 4347164

Structure parameters

• Formula: C80 H88 Cl4 N8 S4 Ta4
• Calculated formula: C80 H88 Cl4 N8 S4 Ta4
• SMILES: c1(c(cccc1C)C)N=[Ta]12(Cl)([n]3ccccc3)[S]3[Ta]4(Cl)(=Nc5c(cccc5C)C)([n]5ccccc5)[S]1[Ta]1(Cl)(=Nc5c(cccc5C)C)([n]5ccccc5)[S]2[Ta]3(Cl)(=Nc2c(cccc2C)C)([n]2ccccc2)[S]41.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 17.314 ± 0.002 Å
• b: 17.829 ± 0.0018 Å
• c: 18.0574 ± 0.0018 Å
• α: 96.721 ± 0.008°
• β: 116.837 ± 0.008°
• γ: 114.456 ± 0.008°
• Cell volume: 4198.6 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No