Information card for entry 4069681

Structure parameters

• Formula: C86 H84 F12 Fe2 P6
• Calculated formula: C86 H84 F12 Fe2 P6
• 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(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)c2c1cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electronic and Magnetic Couplings in Free and π-Coordinated 1,4-Diethynylnaphthalene-Bridged [Cp*(dppe)Fe]n+(n= 0, 1) Units
• Authors of publication: Tanaka, Yuya; Shaw-Taberlet, Jennifer A.; Justaud, Frédéric; Cador, Olivier; Roisnel, Thierry; Akita, Munetaka; Hamon, Jean-René; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4656
• a: 12.3994 ± 0.0004 Å
• b: 21.8906 ± 0.0008 Å
• c: 16.1491 ± 0.0006 Å
• α: 90°
• β: 94.569 ± 0.001°
• γ: 90°
• Cell volume: 4369.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No