Information card for entry 4347161

Structure parameters

• Formula: C36 H56 Cl4 N8 Nb4 S4
• Calculated formula: C36 H56 Cl4 N8 Nb4 S4
• SMILES: c1cccc[n]1[Nb]123(S[Nb]4([Cl]1[Nb]1([n]5ccccc5)(=NC(C)(C)C)(S4)S[Nb](S2)(Cl)([n]2ccccc2)(=NC(C)(C)C)[Cl]31)(Cl)([n]1ccccc1)=NC(C)(C)C)=NC(C)(C)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: 36.9399 ± 0.0005 Å
• b: 36.9399 ± 0.0005 Å
• c: 13.2662 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15677.2 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No