Information card for entry 4316428

Structure parameters

• Formula: C66 H52 Mo3 P2 S10
• Calculated formula: C66 H52 Mo3 P2 S10
• SMILES: [Mo]123(S[Mo]45(S[Mo]6([S]24)(S3)Sc2c(S6)cccc2)Sc2c(S5)cccc2)Sc2c(S1)cccc2.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Sulfur-Based Redox Reactions in Mo3S74+ and Mo3S44+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study
• Authors of publication: Rosa Llusar; Victor Polo; Ederley Velez; Cristian Vicent
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8045 - 8055
• a: 13.02 ± 0.002 Å
• b: 23.573 ± 0.004 Å
• c: 21.833 ± 0.003 Å
• α: 90°
• β: 106.805 ± 0.004°
• γ: 90°
• Cell volume: 6414.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1485
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No