Information card for entry 4327117

Structure parameters

• Formula: C90 H100 Fe2 N P4
• Calculated formula: C88 H88 Fe2 N P4
• Title of publication: 3,5-Bis(ethynyl)pyridine and 2,6-Bis(ethynyl)pyridine Spanning Two Fe(Cp*)(dppe) Units: Role of the Nitrogen Atom on the Electronic and Magnetic Couplings
• Authors of publication: Costuas, Karine; Cador, Olivier; Justaud, Frédéric; Le Stang, Sylvie; Paul, Frédéric; Monari, Antonio; Evangelisti, Stefano; Toupet, Loï C; Lapinte, Claude; Halet, Jean-François
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Journal issue: 24
• Pages of publication: 12601 - 12622
• a: 9.3407 ± 0.0004 Å
• b: 18.4949 ± 0.0008 Å
• c: 24.4587 ± 0.0008 Å
• α: 67.32 ± 0.003°
• β: 79.629 ± 0.003°
• γ: 84.274 ± 0.003°
• Cell volume: 3832.8 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 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: 0.0873
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No