Information card for entry 4071793

Structure parameters

• Formula: C43 H42 Br Fe N P2
• Calculated formula: C43 H42 Br Fe N 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#Cc1cnc(Br)cc1
• Title of publication: Novel Straightforward Access to a 2,2′-Bipyridine Ligand Bearing Two “(η2-dppe)(η5-C5Me5)FeCC−” Redox-Active Substituents by Homocoupling of Mononuclear Organoiron(II) 2-Bromopyridyl Synthons
• Authors of publication: Justaud, Frédéric; Argouarch, Gilles; Ghazala, Safaa Ibn; Toupet, Loic; Paul, Frédéric; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4260
• a: 12.0166 ± 0.0005 Å
• b: 19.3821 ± 0.0008 Å
• c: 16.1491 ± 0.0007 Å
• α: 90°
• β: 92.543 ± 0.003°
• γ: 90°
• Cell volume: 3757.5 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No