Information card for entry 7040651

Structure parameters

• Formula: C22 H17 N4 O5 V
• Calculated formula: C22 H17 N4 O5 V
• SMILES: [V]12(=O)([N](NC(=[O]2)c2occc2)=C(c2c(O1)n(nc2C)c1ccccc1)c1ccccc1)=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: 25.862 ± 0.003 Å
• b: 7.1899 ± 0.0007 Å
• c: 21.357 ± 0.002 Å
• α: 90°
• β: 98.156 ± 0.005°
• γ: 90°
• Cell volume: 3931.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No