Information card for entry 7007557

Structure parameters

• Formula: C38 H48 Li4 Mo2 O26
• Calculated formula: C38 H48 Li4 Mo2 O26
• SMILES: [Li]123[O]4[Mo]56([O](c7c(O6)cccc7C(=[O]6)OC)[Li]6O[Mo]67([O](c8c(O7)cccc8C(=[O]7)OC)[Li]7O5)(=O)[O]2c2c(O6)cccc2C(=[O]3)OC)(=O)Oc2c4c(ccc2)C(=[O]1)OC.OC.OC.[Li]([OH]C)([OH]C)([OH]C)[OH]C
• Title of publication: Dicatechol cis-dioxomolybdenum(VI): a building block for a lithium cation templated monomer-dimer equilibrium.
• Authors of publication: Albrecht, Markus; Baumert, Miriam; Klankermayer, Jürgen; Kogej, Michael; Schalley, Christoph A.; Fröhlich, Roland
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 36
• Pages of publication: 4395 - 4400
• a: 11.512 ± 0.001 Å
• b: 13.15 ± 0.001 Å
• c: 17.638 ± 0.001 Å
• α: 75.17 ± 0.01°
• β: 79.09 ± 0.01°
• γ: 72.49 ± 0.01°
• Cell volume: 2443.2 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No