Information card for entry 4117922

Structure parameters

• Formula: C40 H49 Al Fe2 N
• Calculated formula: C40 H49 Al Fe2 N
• Title of publication: Understanding the Reactivity of Strained Sandwich Compounds with Aluminum or Gallium in Bridging Positions: Experiments and DFT Calculations
• Authors of publication: Bidraha Bagh; Gabriele Schatte; Jennifer C. Green; Jens Müller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7924 - 7936
• a: 14.7365 ± 0.0003 Å
• b: 10.9109 ± 0.0002 Å
• c: 21.9806 ± 0.0005 Å
• α: 90°
• β: 101.421 ± 0.001°
• γ: 90°
• Cell volume: 3464.24 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No