Information card for entry 4322292

Structure parameters

• Formula: C28 H31 N2 O5 V
• Calculated formula: C28 H31 N2 O5 V
• SMILES: [V]123(=O)(Oc4ccccc4C=[N]3N=C(O1)c1ccccc1)[OH]c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, Structure, and Catecholase Reaction of a Vanadate Ester System Incorporating Monoionized Catechol Chelation
• Authors of publication: Sankar Prasad Rath; Kajal Krishna Rajak; Animesh Chakravorty
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4376 - 4377
• a: 14.336 ± 0.007 Å
• b: 9.713 ± 0.004 Å
• c: 19.524 ± 0.008 Å
• α: 90°
• β: 92.71 ± 0.04°
• γ: 90°
• Cell volume: 2716 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1844
• Weighted residual factors for significantly intense reflections: 0.135
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No