Information card for entry 4112968

Structure parameters

• Formula: C9 Mo3 S22
• Calculated formula: C9 Mo3 S22
• SMILES: C12S[Mo]345678([S]9[Mo]%10%11%12%137([S]4[S]5%10)([S]4[S]%11[Mo]5789%134([S]3[S]65)SC3=C(S7)SC(=S)S3)SC3=C(S%12)SC(=S)S3)SC=1SC(=S)S2
• 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: 19.439 ± 0.003 Å
• b: 19.439 ± 0.003 Å
• c: 6.5573 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2145.9 ± 0.8 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 476 ± 2 K
• Number of distinct elements: 3
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2412
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No