Information card for entry 4328638

Structure parameters

• Chemical name: triaqua(N-benzyl-aspartate)nickel(II) monohydrate
• Formula: C11 H20 N Ni O8
• Calculated formula: C11 H11 N Ni O8
• SMILES: [Ni]12([OH2])([OH2])([OH2])OC(=O)C([NH]2Cc2ccccc2)CC(=O)O1.O
• Title of publication: [M(rac-N-benzyl Asp)(H2O)] (M = Co, Ni): Noncentrosymmetric Coordination Polymeric Chains with Racemic Chiral Ligands
• Authors of publication: Junghwan Do; Yumi Lee; Jaeun Kang; Yong Sun Park; Bernd Lorenz; Allan J. Jacobson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3533 - 3539
• a: 8.238 ± 0.002 Å
• b: 6.0097 ± 0.0015 Å
• c: 30.584 ± 0.008 Å
• α: 90°
• β: 92.298 ± 0.004°
• γ: 90°
• Cell volume: 1512.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1195
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No