Information card for entry 7040652

Structure parameters

• Formula: C23 H18 N5 O4 V
• Calculated formula: C23 H18 N5 O4 V
• SMILES: [V]12(=O)([N](N=C(O2)c2ccc[nH+]c2)=C(c2c(n(nc2C)c2ccccc2)O1)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: 9.0595 ± 0.0008 Å
• b: 9.6948 ± 0.0009 Å
• c: 12.4414 ± 0.0013 Å
• α: 95.526 ± 0.006°
• β: 98.606 ± 0.006°
• γ: 94.41 ± 0.006°
• Cell volume: 1070.77 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No