Information card for entry 7101195

Structure parameters

• Formula: C19 H22 N2 Ni O3
• Calculated formula: C19 H22 N2 Ni O3
• SMILES: [Ni]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)OC(=O)CC2.OCC
• Title of publication: A Key Step of the Formation of Acrylic Acid from CO~2~ and Ethylene: The Transformation of a Nickelalactone into a Nickel-acrylate Complex
• Authors of publication: Dirk Walther; Reinald Fischer; Helmar Gorls; Jens Langer; Astrid Malassa; Gavin Vaughan
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 23
• a: 8.65 ± 0.0003 Å
• b: 14.8065 ± 0.0006 Å
• c: 13.6843 ± 0.0006 Å
• α: 90°
• β: 96.718 ± 0.002°
• γ: 90°
• Cell volume: 1740.6 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0969
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No