Information card for entry 4301039

Structure parameters

• Formula: C18 H44 N3 Na3 O30 Ti
• Calculated formula: C18 H37 N3 Na3 O30 Ti
• SMILES: [Ti]123(OC(CC(=O)[O-])(C(=O)O1)CC(=O)O)(OC(CC(=O)[O-])(C(=O)O2)CC(=O)O)OC(CC(=O)[O-])(C(=O)O3)CC(=O)[O-].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+]
• Title of publication: Mononuclear Titanium(IV)‒Citrate Complexes from Aqueous Solutions: pH-Specific Synthesis and Structural and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)‒Citrate Speciation
• Authors of publication: Kefalas, E. T.; Panagiotidis, P.; Raptopoulou, C. P.; Terzis, A.; Mavromoustakos, T.; Salifoglou, A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 2596 - 2605
• a: 12.437 ± 0.005 Å
• b: 12.44 ± 0.005 Å
• c: 12.041 ± 0.005 Å
• α: 83.08 ± 0.02°
• β: 81.43 ± 0.02°
• γ: 67.45 ± 0.02°
• Cell volume: 1697.2 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.075
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No