Information card for entry 4106894

Structure parameters

• Chemical name: [CaFp2(THF)3]2
• Formula: C56 H76 Ca2 Fe4 O15
• Calculated formula: C56 H76 Ca2 Fe4 O15
• Title of publication: Heterobimetallic Complexes Containing Ca-Fe or Yb-Fe Bonds: Synthesis and Molecular and Electronic Structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb)
• Authors of publication: Matthew P. Blake; Nikolas Kaltsoyannis; Philip Mountford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15358 - 15361
• a: 10.1473 ± 0.0005 Å
• b: 11.041 ± 0.0006 Å
• c: 15.6119 ± 0.0008 Å
• α: 106.883 ± 0.005°
• β: 102.239 ± 0.004°
• γ: 99.551 ± 0.004°
• Cell volume: 1586.54 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0849
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1597
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No