Information card for entry 7040654

Structure parameters

• Formula: C23 H19 N4 O5 V
• Calculated formula: C23 H19 N4 O5 V
• SMILES: [V]12(=O)([N](N=C(O2)c2occc2)=C(c2c(O1)n(nc2C)c1ccccc1)c1ccccc1)OC
• 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: 14.133 ± 0.004 Å
• b: 11.772 ± 0.004 Å
• c: 26.621 ± 0.008 Å
• α: 90°
• β: 103.35 ± 0.017°
• γ: 90°
• Cell volume: 4309 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No