Information card for entry 4311692

Structure parameters

• Common name: Ammonium ferrous titanium(IV)citrate
• Formula: C36 H71 Fe N5 O51 Ti2
• Calculated formula: C36 H71 Fe N5 O51 Ti2
• SMILES: C1(C(=O)O[Ti]23(O1)(OC(C(=O)O2)(CC(=O)O)CC(=O)O)OC(C(=O)O3)(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O.[NH4+].[NH4+].[NH4+].[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.[Ti]123(OC(C(=O)O1)(CC(=O)O)CC(=O)[O-])(OC(C(=O)O2)(CC(=O)O)CC(=O)[O-])OC(C(=O)O3)(CC(=O)O)CC(=O)[O-].[NH4+].[NH4+].O.O
• Title of publication: pH-Dependent Isolations and Spectroscopic, Structural, and Thermal Studies of Titanium Citrate Complexes
• Authors of publication: Yuan-Fu Deng; Zhao-Hui Zhou; Hui-Lin Wan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6266 - 6273
• a: 15.4413 ± 0.0007 Å
• b: 15.441 Å
• c: 7.6252 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1574.49 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No