Information card for entry 7040648

Structure parameters

• Formula: C48 H44 K2 N8 O12 V2
• Calculated formula: C48 H44 K2 N8 O12 V2
• SMILES: c12c(c(C)nn1c1ccccc1)C(c1ccccc1)=[N]1N=C(O[V]1(=O)(=O)O2)c1ccccc1.[K+].O.O
• Title of publication: Vanadium(iv and v) complexes of pyrazolone based ligands: Synthesis, structural characterization and catalytic applications.
• Authors of publication: Maurya, Mannar R.; Sarkar, Bithika; Avecilla, Fernando; Correia, Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17343 - 17364
• a: 8.5326 ± 0.0003 Å
• b: 10.2707 ± 0.0003 Å
• c: 14.0922 ± 0.0005 Å
• α: 87.943 ± 0.002°
• β: 82.422 ± 0.002°
• γ: 70.943 ± 0.001°
• Cell volume: 1157.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No