Information card for entry 7101203

Structure parameters

• Formula: C54 H52 Ni P4
• Calculated formula: C54 H52 Ni P4
• SMILES: C1CC[P]([Ni]2([P]1(c1ccccc1)c1ccccc1)[P](CCC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 18.1812 ± 0.0006 Å
• b: 13.2156 ± 0.0005 Å
• c: 19.9132 ± 0.0004 Å
• α: 90°
• β: 109.69 ± 0.002°
• γ: 90°
• Cell volume: 4504.9 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No