Information card for entry 4317830

Structure parameters

• Formula: C20 H34 N5 Na O11
• Calculated formula: C20 H34 N5 Na O11
• SMILES: [Na]123456[OH][C@H](C)C[N]4(C[C@H]([OH]1)C)CC[N]5(C[C@H]([OH]2)C)C[C@@H](C)[OH]3[Na]12345[OH][C@@H](C)C[N]4(C[C@@H]([OH]1)C)CC[N]5(C[C@@H]([OH]2)C)C[C@H](C)[OH]36.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: Metal Complexes of Tetrapodal Ligands: Synthesis, Spectroscopic and Thermal Studies, and X-ray Crystal Structure Studies of Na(I), Ca(II), Sr(II), and Ba(II) Complexes of Tetrapodal Ligands N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine and N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine
• Authors of publication: Geeta Hundal; Maninder Singh Hundal; Sangeeta Obrai; N. S. Poonia; Subodh Kumar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2077 - 2086
• a: 12.921 ± 0.001 Å
• b: 15.707 ± 0.002 Å
• c: 13.106 ± 0.001 Å
• α: 90°
• β: 93.65 ± 0.01°
• γ: 90°
• Cell volume: 2654.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.116
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1977
• Weighted residual factors for significantly intense reflections: 0.1426
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No