Information card for entry 7010764

Structure parameters

• Formula: C60 H112 Mo2 N4 O12
• Calculated formula: C60 H112 Mo2 N4 O12
• SMILES: c12c(ccc[n]1[Mo]1(O[Mo]3([n]4c(c(ccc4)O)C(=O)O3)(O1)(=O)=O)(=O)(=O)OC2=O)O.C(CCCCC)[N+](CCCCCC)(CCCCCC)CCCCCC.C(CCCCC)[N+](CCCCCC)(CCCCCC)CCCCCC
• Title of publication: Polynuclear molybdenum and tungsten complexes of 3-hydroxypicolinic acid and the crystal structures of (nBu4N)2[Mo4O12(picOH)2] and (nHex4N)2[Mo2O6(picOH)2]
• Authors of publication: Susana M. O. Quintal; Helena I. S. Nogueira; Helena M. Carapuça; Vitor Félix; Michael G. B. Drew
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2001
• Journal issue: 21
• Pages of publication: 3196 - 3201
• a: 15.233 ± 0.021 Å
• b: 15.273 ± 0.023 Å
• c: 16.196 ± 0.027 Å
• α: 90°
• β: 115.7 ± 0.01°
• γ: 90°
• Cell volume: 3395 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0912
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No