Information card for entry 1551603

Structure parameters

• Formula: C34 H62 N2 O20 S2 V4
• Calculated formula: C34 H62 N2 O20 S2 V4
• SMILES: c12c3[O]4[V]56([O](C1)[V]17([O]5CC)(=O)[O]5c8c(cc(cc8C[OH]7)C)C[O]7[V]4(OS(=O)(=O)O6)([O]([V]57(OS(=O)(=O)O1)=O)CC)(=O)[OH]Cc3cc(c2)C)=O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Synthesis and Crystal Structure of a Tetranuclear Oxidovanadium(IV) Complex with 2,6-Bis(hydroxymethyl)-4-methylphenol
• Authors of publication: MIKURIYA, Masahiro; FUKUTANI, Masami; OMOTE, Masataka; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 0
• Pages of publication: 15
• a: 10.799 ± 0.005 Å
• b: 11.339 ± 0.005 Å
• c: 11.703 ± 0.005 Å
• α: 109.294 ± 0.009°
• β: 114.158 ± 0.007°
• γ: 102.452 ± 0.009°
• Cell volume: 1127 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No