Information card for entry 4065566

Structure parameters

• Formula: C96 H96 F12 Fe4 P6
• Calculated formula: C96 H96 F6 Fe4 P5
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C=C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)C=C=[Fe]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 1′,1′′′-Bis(ethynyl)biferrocenyl-Bridged Fe(dppe)Cp* Units: Synthesis, Solid-State Structures, and Electronic Couplings§
• Authors of publication: Lohan, Manja; Justaud, Frédéric; Roisnel, Thierry; Ecorchard, Petra; Lang, Heinrich; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4804
• a: 35.8439 ± 0.0012 Å
• b: 14.0561 ± 0.0005 Å
• c: 18.9557 ± 0.0007 Å
• α: 90°
• β: 99.404 ± 0.002°
• γ: 90°
• Cell volume: 9422 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No