Information card for entry 7007559

Structure parameters

• Formula: C58 H74 Li4 Mo4 N6 O32
• Calculated formula: C58 H74 Li4 Mo4 N6 O32
• SMILES: [Mo]123(O[Mo]4([O]5[Li]([O]=C(c6c5c([O]4[Li]4([O]1c1c(O2)cccc1C(=[O]4)OCC=C)[O]=CN(C)C)ccc6)OCC=C)([O]=CN(C)C)[O]=[Mo]12(O[Mo]4([O]5[Li]([O]=3)([O]=C(c3c5c([O]4[Li]4([O]1c1c(O2)cccc1C(=[O]4)OCC=C)[O]=CN(C)C)ccc3)OCC=C)[O]=CN(C)C)(=O)=O)(=O)[O]=CN(C)C)(=O)=O)(=O)[O]=CN(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: 9.366 ± 0.001 Å
• b: 12.826 ± 0.001 Å
• c: 16.219 ± 0.001 Å
• α: 85.79 ± 0.01°
• β: 73.76 ± 0.01°
• γ: 75.38 ± 0.01°
• Cell volume: 1810 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No