Information card for entry 7040653

Structure parameters

• Formula: C25 H24 N5 O5 S V
• Calculated formula: C25 H24 N5 O5 S V
• SMILES: [V]12(=O)([N](N=C(O2)c2cc[nH+]cc2)=C(c2c(O1)n(nc2C)c1ccccc1)c1ccccc1)=O.S(C)(C)=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: 8.2826 ± 0.0007 Å
• b: 11.0071 ± 0.0009 Å
• c: 14.2227 ± 0.0012 Å
• α: 87.501 ± 0.005°
• β: 81.094 ± 0.005°
• γ: 82.501 ± 0.004°
• Cell volume: 1269.7 ± 0.18 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: 0.0408
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No