Information card for entry 4112966

Structure parameters

• Formula: C57 H40 Mo3 P2 S22
• Calculated formula: C57 H40 Mo3 P2 S22
• SMILES: [Mo]1234567([Mo]89%10%11%12([Mo]%13%14%151([S]28)([S]5[S]6%13)([S]%10[S]%11%14)SC1SC(=S)SC=1S%15)([S]3[S]49)SC1SC(=S)SC=1S%12)SC1SC(=S)SC=1S7.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Single-Component Magnetic Conductors Based on Mo3S7 Trinuclear Clusters with Outer Dithiolate Ligands
• Authors of publication: Rosa Llusar; Santiago Uriel; Cristian Vicent; Juan M. Clemente-Juan; Eugenio Coronado; Carlos J. Gómez-García; Benoit Braïda; Enric Canadell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12076 - 12083
• a: 15.784 ± 0.004 Å
• b: 16.137 ± 0.004 Å
• c: 16.38 ± 0.004 Å
• α: 64.733 ± 0.007°
• β: 70.887 ± 0.007°
• γ: 76.725 ± 0.007°
• Cell volume: 3545.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No