Information card for entry 2241642

Structure parameters

• Chemical name: Bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) bis(3-hydroxybenzoate) tetrahydrate
• Formula: C26 H48 N2 Ni O16
• Calculated formula: C26 H48 N2 Ni O16
• SMILES: c1(cc(ccc1)O)C(=O)[O-].C1C[OH][Ni]234([N]1(CC[OH]4)CCO)[OH]CC[N]2(CC[OH]3)CCO.O.O.c1(cc(ccc1)O)C(=O)[O-].O.O
• Title of publication: Crystal structure of bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) bis(3-hydroxybenzoate) tetrahydrate
• Authors of publication: Ibragimov, Aziz B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 643 - 647
• a: 8.40515 ± 0.00012 Å
• b: 21.4397 ± 0.0003 Å
• c: 9.48944 ± 0.00014 Å
• α: 90°
• β: 106.184 ± 0.0015°
• γ: 90°
• Cell volume: 1642.27 ± 0.04 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: 0.0417
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes