Information card for entry 4339898

Structure parameters

• Common name: Sodium ed3a peroxotitanate(IV)
• Formula: C8 H13 N2 Na O9 Ti
• Calculated formula: C8 H13 N2 Na O9 Ti
• SMILES: [Ti]12345(OO1)OC(=O)C[N]4(CC[NH]5CC(=O)O3)CC(=O)O2.[Na+].O
• Title of publication: Selective ligand conversion of ethylenediamine tetraacetate to its triacetate on peroxotitanate(IV).
• Authors of publication: Zhou, Zhao-Hui; Deng, Yuan-Fu; Liu, Qiong-Xin; Zhang, Hua-Lin; Mak, Thomas C. W.; Chow, Yuan L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 6846 - 6848
• a: 6.8811 ± 0.0003 Å
• b: 13.4032 ± 0.0006 Å
• c: 13.7612 ± 0.0007 Å
• α: 90°
• β: 100.039 ± 0.001°
• γ: 90°
• Cell volume: 1249.75 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No