Information card for entry 4306281

Structure parameters

• Formula: C86 H122 Na2 O8 V
• Calculated formula: C86 H122 Na2 O8 V
• SMILES: C1(=C(c2c(cccc2C(C)C)C(C)C)[O]2[V]345([O]16)[O]1C(=C(c7c(C(C)C)cccc7C(C)C)[O]3[Na]2([O](CC)CC)[O]5C(=C([O]4[Na]61[O](CC)CC)c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: One- and Two-Electron Reduced 1,2-Diketone Ligands in [CrIII(L.)3] (S= 0) and Na2(Et2O)2[VIV(LRed)3] (S=1/2)
• Authors of publication: Geoffrey H. Spikes; Stephen Sproules; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10935 - 10944
• a: 23.3861 ± 0.0006 Å
• b: 18.747 ± 0.0004 Å
• c: 18.1395 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7952.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No