Information card for entry 4313109

Structure parameters

• Chemical name: Tetra-μ3-thio-tris[(methylcyclopentadienyl)molybdenum]- (triphenylarsine)nickel p-toluenesulfonate
• Formula: C43 H43 As Mo3 Ni O3 S5
• Calculated formula: C43 H43 As Mo3 Ni O3 S5
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16%17([Mo]%18%19%20%21%22%231([Ni]2%10([As](c1ccccc1)(c1ccccc1)c1ccccc1)([S]4%12)([S]5%18)[S]%13%19)([S]3%11)[c]1([cH]%20[cH]%21[cH]%22[cH]%231)C)[c]1([cH]%14[cH]%15[cH]%16[cH]%171)C)[c]1([cH]9[cH]8[cH]7[cH]61)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: A Complete Family of Isostructural Cluster Compounds with Cubane-like M3S4M' Cores (M = Mo, W; M' = Ni, Pd, Pt): Comparative Crystallography and Electrochemistry
• Authors of publication: Konrad Herbst; Piero Zanello; Maddalena Corsini; Nicola D'Amelio; Lutz Dahlenburg; Michael Brorson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 974 - 981
• a: 9.484 ± 0.001 Å
• b: 10.8772 ± 0.0006 Å
• c: 42.327 ± 0.004 Å
• α: 90°
• β: 92.1 ± 0.01°
• γ: 90°
• Cell volume: 4363.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No