Information card for entry 4310056

Structure parameters

• Formula: C41 H72 Mo3 N2 S19
• Calculated formula: C41 Mo3 N2 S19
• SMILES: [Mo]123([S]4[Mo]6(S[Mo]74(S2)SC2SC(=S)SC=2S7)(S1)SC1SC(=S)SC=1S6)SC1SC(=S)SC=1S3.[N+](CCCC)(CCCC)(CCCC)CCCC.[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: 9.21 ± 0.004 Å
• b: 36.769 ± 0.018 Å
• c: 19.382 ± 0.01 Å
• α: 90°
• β: 103.331 ± 0.011°
• γ: 90°
• Cell volume: 6387 ± 5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2282
• Residual factor for significantly intense reflections: 0.1262
• Weighted residual factors for significantly intense reflections: 0.2588
• Weighted residual factors for all reflections included in the refinement: 0.2983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No