Information card for entry 7017313

Structure parameters

• Formula: C54 H60 N8 O22 V6
• Calculated formula: C54 H60 N8 O22 V6
• SMILES: c1[n]2[V]34([n]5cccc6ccc(c2c56)cc1)([O]1[V](=O)(=O)([O]3C)[O]([V]21([n]1cccc3ccc5c([n]2ccc5)c13)(=O)O[V]12([n]3cccc5ccc6ccc[n]1c6c35)([O]1[V](=O)(=O)([O]2C)[O]([V]21([n]1cccc3ccc5ccc[n]2c5c13)(=O)O4)C)=O)C)=O.OC.O.O.OC.O.O
• 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: 9.5771 ± 0.001 Å
• b: 22.075 ± 0.002 Å
• c: 13.9276 ± 0.0015 Å
• α: 90°
• β: 97.924 ± 0.002°
• γ: 90°
• Cell volume: 2916.4 ± 0.5 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: 0.0368
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No