Information card for entry 7012626

Structure parameters

• Formula: C26 H26 N4 O9 V2
• Calculated formula: C26 H26 N4 O9 V2
• SMILES: [V]12(=O)([OH][V]3(=O)([O]=C(O1)C)(OC(=O)C)[n]1ccccc1c1[n]3cccc1)(OC(=O)C)[n]1ccccc1c1[n]2cccc1
• Title of publication: Mimicking the oxidized glutathione-VIVO2+ speciesAbbreviations used: bipy, 2,2'-bipyridine; phen, 1,10-phenanthroline; H3mpg, N-(2-mercaptopropionyl)glycine; H2mpgS‒S2‒, the oxidized-S,S dimer of H3mpg (see Scheme 1).
• Authors of publication: Tolis, Evangelos J.; Manos, Manolis J.; Terzis, Aris; Raptopoulou, Catherine P.; Kabanos, Themistoklis A.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 775
• a: 20.38 ± 0.01 Å
• b: 8.235 ± 0.004 Å
• c: 16.64 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2793 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1
• Goodness-of-fit parameter for all reflections: 1.215
• Goodness-of-fit parameter for significantly intense reflections: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No