Information card for entry 7017314

Structure parameters

• Formula: C46 H52 N8 O18 V6
• Calculated formula: C46 H52 N8 O18 V6
• SMILES: c1cccc2c3cccc[n]3[V]34([n]12)([O]1[V](=O)([O]3C)(=O)[O]([V]21([n]1ccccc1c1[n]2cccc1)(=O)O[V]12([n]3ccccc3c3cccc[n]13)([O]1[V](=O)(=O)([O]2C)[O]([V]21([n]1ccccc1c1[n]2cccc1)(=O)O4)C)=O)C)=O.OC.OC
• Title of publication: Synthetically persistent, self assembled [V(IV)(2)V(V)(4)] polyoxovanadates: Facile synthesis, structure and magnetic analysis.
• Authors of publication: Marino, Nadia; Lloret, Francisco; Julve, Miguel; Doyle, Robert P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12248 - 12256
• a: 9.8178 ± 0.0007 Å
• b: 17.4725 ± 0.0012 Å
• c: 15.6874 ± 0.0011 Å
• α: 90°
• β: 106.122 ± 0.001°
• γ: 90°
• Cell volume: 2585.2 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No