Information card for entry 4317831

Structure parameters

• Formula: C28 H42 Ca N6 O20
• Calculated formula: C28 H44 Ca N6 O20
• SMILES: [Ca]12345([OH][C@H](C[N]2(C[C@H]([OH]1)C)CC[N]5(C[C@@H]([OH]3)C)C[C@H]([OH]4)C)C)([OH2])[OH2].[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.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: 27.569 ± 0.006 Å
• b: 12.576 ± 0.003 Å
• c: 12.38 ± 0.003 Å
• α: 90°
• β: 115.33 ± 0.03°
• γ: 90°
• Cell volume: 3879.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections: 0.2827
• Weighted residual factors for significantly intense reflections: 0.2294
• Goodness-of-fit parameter for all reflections: 1.148
• Goodness-of-fit parameter for significantly intense reflections: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No