Information card for entry 2009975

Structure parameters

• Chemical name: (1,5,13,17-tetraamino-9,21-dimethylicosatri-7,9,11,19,21,23-hexen-24,25-diol- κ^2^N,κ^2^O)oxo(sulfato)vanadium(IV) pentahydrate
• Formula: C23 H44 N4 O12 S V
• Calculated formula: C23 H44 N4 O12 S V
• SMILES: [V]123(=O)(Oc4c5C[NH2+]CC[NH2+]Cc6cc(cc(C[NH]3CCC[NH]2Cc4cc(c5)C)c6O1)C)OS(=O)(=O)[O-].O.O.O.O.O
• Title of publication: A mononuclear oxovanadium(IV) complex [VO(H~2~<i>L</i>)(SO~4~)].5H~2~O derived from a potentially dinucleating tetraaminodiphenol macrocyclic ligand (H~2~<i>L</i>)
• Authors of publication: Soma Ghosh; Monika Mukherjee; Alok K. Mukherjee; Sasankasekhar Mohanta; Madeleine Helliwell
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1204 - 1207
• a: 12.18 ± 0.01 Å
• b: 12.16 ± 0.01 Å
• c: 20.58 ± 0.01 Å
• α: 90°
• β: 101.46 ± 0.06°
• γ: 90°
• Cell volume: 2987 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections: 0.2094
• Weighted residual factors for significantly intense reflections: 0.1487
• Goodness-of-fit parameter for all reflections: 1.114
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No