Information card for entry 7101194

Structure parameters

• Formula: C23 H28 N2 Ni O2
• Calculated formula: C23 H28 N2 Ni O2
• SMILES: [Ni]12([N](=CC=[N]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)OC(=O)CC2
• 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: 13.3813 ± 0.0003 Å
• b: 15.6376 ± 0.0003 Å
• c: 20.5571 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4301.6 ± 0.16 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No