Information card for entry 4313919

Structure parameters

• Formula: C12 H28 N4 O20 Ti2
• Calculated formula: C12 H28 N4 O20 Ti2
• SMILES: C1(=O)O[Ti]2345(OO5)OC(=O)CC5(C(=O)O4)CC(=O)O[Ti]467(OC(=O)CC(C(=O)O6)(C1)[O]24)([O]35)OO7.[NH4+].[NH4+].O.[NH4+].[NH4+].O
• Title of publication: A New Dinuclear Ti(IV)-Peroxo-Citrate Complex from Aqueous Solutions. Synthetic, Structural, and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)-Peroxo-Citrate Speciation
• Authors of publication: M. Dakanali; E. T. Kefalas; C. P. Raptopoulou; A. Terzis; G. Voyiatzis; I. Kyrikou; T. Mavromoustakos; A. Salifoglou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4632 - 4639
• a: 10.36 ± 0.004 Å
• b: 10.226 ± 0.004 Å
• c: 11.478 ± 0.006 Å
• α: 90°
• β: 107.99 ± 0.02°
• γ: 90°
• Cell volume: 1156.5 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0318
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for all reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.0785
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No