Information card for entry 4341312

Structure parameters

• Formula: C16 H26 N5 O6 V
• Calculated formula: C16 H26 N5 O6 V
• SMILES: O=[V]12([N](=Cc3c(cnc(c3O1)C)CO)N=C(C(=O)N)O2)=O.C(C)[NH+](CC)CC
• Title of publication: Synthesis, Characterization, X-ray Crystal Structure, DFT Calculations, and Catalytic Properties of a Dioxidovanadium(V) Complex Derived from Oxamohydrazide and Pyridoxal: A Model Complex of Vanadate-Dependent Bromoperoxidase.
• Authors of publication: Das, Chandrima; Adak, Piyali; Mondal, Satyajit; Sekiya, Ryo; Kuroda, Reiko; Gorelsky, Serge I.; Chattopadhyay, Shyamal Kumar
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11426 - 11437
• a: 8.2552 ± 0.0007 Å
• b: 10.1594 ± 0.0009 Å
• c: 12.6455 ± 0.0011 Å
• α: 68.371 ± 0.002°
• β: 83.963 ± 0.002°
• γ: 81.757 ± 0.002°
• Cell volume: 974.11 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No