Information card for entry 7005643

Structure parameters

• Formula: C14 H104 Mo12 N2 O58 S12
• Calculated formula: C14 H32 Mo12 N2 O58 S12
• Title of publication: Host-guest adaptability within oxothiomolybdenum wheels: structures, studies in solution and DFT calculations.
• Authors of publication: Lemonnier, Jean-François; Floquet, Sébastien; Kachmar, Ali; Rohmer, Marie-Madeleine; Bénard, Marc; Marrot, Jerôme; Terazzi, Emmanuel; Piguet, Claude; Cadot, Emmanuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 28
• Pages of publication: 3043 - 3054
• a: 24.7548 ± 0.0014 Å
• b: 11.321 ± 0.0006 Å
• c: 30.2286 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8471.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No