Information card for entry 4347163

Structure parameters

• Formula: C52 H56 Cl4 N8 Nb4 S4
• Calculated formula: C52 H56 Cl4 N8 Nb4 S4
• SMILES: c1(c(cccc1C)C)N=[Nb]123([Cl]4[Nb](Cl)(=Nc5c(cccc5C)C)([n]5ccccc5)(S[Nb]54([Cl]1[Nb](Cl)(=Nc1c(cccc1C)C)([n]1ccccc1)(S2)S5)(=Nc1c(cccc1C)C)[n]1ccccc1)S3)[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: 46.828 ± 0.008 Å
• b: 46.828 ± 0.008 Å
• c: 19.36 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 36766 ± 12 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: 0.1877
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No