Information card for entry 4327116

Structure parameters

• Formula: C81 H81 Fe2 N P4
• Calculated formula: C81 H81 Fe2 N P4
• 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#Cc1nc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]3([c]4([c]5([c]62C)C)C)C)C)ccc1
• 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: 22.6272 ± 0.0006 Å
• b: 19.8317 ± 0.0004 Å
• c: 31.1009 ± 0.0007 Å
• α: 90°
• β: 95.435 ± 0.001°
• γ: 90°
• Cell volume: 13893.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No