Information card for entry 2207625

Structure parameters

• Chemical name: Bis(triethanolamine-κ^3^N,O,O')nickel(II) benzene-1,4-dicarboxylate
• Formula: C20 H34 N2 Ni O10
• Calculated formula: C20 H34 N2 Ni O10
• SMILES: C1C[OH][Ni]234([N]1(CC[OH]3)CCO)[N](CC[OH]2)(CC[OH]4)CCO.c1c(C(=O)[O-])ccc(c1)C(=O)[O-]
• Title of publication: Bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) benzene-1,4-dicarboxylate
• Authors of publication: Haukka, Matti; Kirillov, Alexander M.; Kopylovich, Maximilian N.; Pombeiro, Armando J.L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2746 - m2748
• a: 7.891 ± 0.0002 Å
• b: 8.6355 ± 0.0002 Å
• c: 9.2002 ± 0.0003 Å
• α: 89.42 ± 0.001°
• β: 72.741 ± 0.001°
• γ: 66.316 ± 0.001°
• Cell volume: 543.99 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes