Information card for entry 7101208

Structure parameters

• Formula: C36 H38 N3 Ni O3.25 P2
• Calculated formula: C36 H38 N2 Ni O3.25 P2
• 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: 21.3152 ± 0.0009 Å
• b: 8.0904 ± 0.0005 Å
• c: 21.7217 ± 0.0013 Å
• α: 90°
• β: 118.41 ± 0.002°
• γ: 90°
• Cell volume: 3294.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.46409 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No