Information card for entry 4117920

Structure parameters

• Formula: C37 H46 Fe2 Ga N
• Calculated formula: C37 H46 Fe2 Ga N
• SMILES: [Ga]1([N](Cc2c1c(cc(c2)C(C)(C)C)C(C)(C)C)(C)C)([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 10.3706 ± 0.0003 Å
• b: 11.7881 ± 0.0003 Å
• c: 14.3895 ± 0.0003 Å
• α: 109.09 ± 0.0007°
• β: 102.32 ± 0.0008°
• γ: 97.1448 ± 0.0006°
• Cell volume: 1587.77 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No