Information card for entry 4310061

Structure parameters

• Formula: C38 H72 Mo2 N2 O4 S10
• Calculated formula: C38 H72 Mo2 N2 O4 S10
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.O=[Mo]123(S[Mo]43(=O)(S2)SC2=C(S4)SC(=O)S2)SC2=C(S1)SC(=O)S2.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A Family of Oxo-Chalcogenide Molybdenum and Tungsten Complexes, (n-Bu4N)2[M2O2(μ-Q)2(1,3-dithiole-2-thione-4,5-dithiolate)2] (M = Mo, W; Q = S, Se): New Synthetic Entries, Structure, and Gas-Phase Behavior
• Authors of publication: Rosa Llusar; Sonia Triguero; Cristian Vicent; Maxim N. Sokolov; Benoît Domercq; Marc Fourmigué
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8937 - 8946
• a: 22.77 ± 0.005 Å
• b: 13.988 ± 0.003 Å
• c: 19.668 ± 0.004 Å
• α: 90°
• β: 121.029 ± 0.005°
• γ: 90°
• Cell volume: 5368 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No