Information card for entry 7007558

Structure parameters

• Formula: C20 H22 Li2 Mo N2 O10
• Calculated formula: C20 H22 Li2 Mo N2 O10
• SMILES: c12cccc(c2O[Mo]2(O1)(=O)(Oc1c(cccc1C=O)O2)=O)C=O.[Li+].C(=O)N(C)C.[Li+].C(=O)N(C)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: 17.389 ± 0.001 Å
• b: 8.85 ± 0.001 Å
• c: 15.623 ± 0.001 Å
• α: 90°
• β: 90.76 ± 0.01°
• γ: 90°
• Cell volume: 2404.1 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No