Information card for entry 7101209

Structure parameters

• Formula: C37 H39 N Ni O4 P2
• Calculated formula: C37 H39 N Ni O4 P2
• SMILES: [Ni]1([P](CP(=O)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(OC(=O)CC1)[n]1ccccc1.O1CCCC1
• 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: 18.3457 ± 0.0007 Å
• b: 8.277 ± 0.0004 Å
• c: 22.1729 ± 0.0009 Å
• α: 90°
• β: 93.078 ± 0.002°
• γ: 90°
• Cell volume: 3362 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No