Information card for entry 4081160

Structure parameters

• Formula: C46 H44 Fe P2
• Calculated formula: C46 H44 Fe P2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc(cc1)C#C
• Title of publication: Synthesis and Characterization of Redox-Active Mononuclear Fe(κ2-dppe)(η5-C5Me5)-Terminated π-Conjugated Wires
• Authors of publication: Green, Katy; Gauthier, Nicolas; Sahnoune, Hiba; Argouarch, Gilles; Toupet, Loic; Costuas, Karine; Bondon, Arnaud; Fabre, Bruno; Halet, Jean-François; Paul, Frédéric
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4366
• a: 12.0402 ± 0.0004 Å
• b: 12.1403 ± 0.0004 Å
• c: 15.1911 ± 0.0005 Å
• α: 72.896 ± 0.003°
• β: 71.296 ± 0.003°
• γ: 61.025 ± 0.003°
• Cell volume: 1814 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No