Information card for entry 4305634

Structure parameters

• Formula: C82 H84 Cl8 Mo6 N2 O4 P2 S6
• Calculated formula: C82 H84 Cl8 Mo6 N2 O4 P2 S6
• SMILES: C(c1ccccc1)S[Mo]1234567[Cl]8[Mo]9%10%11%12%134([Cl]2[Mo]24%14%156%12([Cl]3[Mo]36%12%165%15([Cl]1[Mo]1578%13%16(SCc7ccccc7)[Cl]6[Mo]%11%14%125(SCc5ccccc5)([Cl]23)([Cl]94)[Cl]%101)SCc1ccccc1)SCc1ccccc1)SCc1ccccc1.N(=O)(=O)C.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.N(=O)(=O)C.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Study of Hexanuclear Molybdenum Clusters Containing Thiolate Ligands
• Authors of publication: Lisa F. Szczepura; Karen A. Ketcham; Betty A. Ooro; Julia A. Edwards; Jeffrey N. Templeton; David L. Cedeño; Alan J. Jircitano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7271 - 7278
• a: 12.1574 ± 0.0016 Å
• b: 13.4441 ± 0.0017 Å
• c: 14.2132 ± 0.0018 Å
• α: 89.654 ± 0.002°
• β: 88.365 ± 0.002°
• γ: 71.179 ± 0.002°
• Cell volume: 2198 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 466 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.651
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No