Information card for entry 4347165

Structure parameters

• Formula: C36 H56 N4 Nb4 S4
• Calculated formula: C36 H56 N4 Nb4 S4
• SMILES: N(C(C)(C)C)=[Nb]12345([cH]6[cH]2[cH]5[cH]4[cH]16)[S][Nb]1245(=NC(C)(C)C)(S[Nb]6789(=NC(C)(C)C)(S[Nb]%10%11%12%13(=NC(C)(C)C)(S3)[cH]3[cH]%13[cH]%11[cH]%12[cH]%103)[cH]3[cH]7[cH]9[cH]6[cH]83)[cH]3[cH]5[cH]1[cH]2[cH]43
• 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: 23.703 ± 0.003 Å
• b: 20.95 ± 0.004 Å
• c: 16.548 ± 0.003 Å
• α: 90°
• β: 134.049 ± 0.008°
• γ: 90°
• Cell volume: 5906.2 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No