Information card for entry 4129263

Structure parameters

• Chemical name: Bis(acetonitrile)(μ^2^-buta-1,3-diyne-1,4-diyl)tetrakis[ethane-1,2-diylbis(diethylphosphane-κ<i>P</i>)]diiron(2+) diiodide acetonitrile solvate (1:3)
• Formula: C54 H111 Fe2 I2 N5 P8
• Calculated formula: C54 H111 Fe2 I2 N5 P8
• Title of publication: Organometallic single-molecule electronics: tuning electron transport through X(diphosphine)2FeC4Fe(diphosphine)2X building blocks by varying the Fe-X-Au anchoring scheme from coordinative to covalent.
• Authors of publication: Lissel, Franziska; Schwarz, Florian; Blacque, Olivier; Riel, Heike; Lörtscher, Emanuel; Venkatesan, Koushik; Berke, Heinz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14560 - 14569
• a: 10.303 ± 0.0001 Å
• b: 17.4632 ± 0.0002 Å
• c: 20.3423 ± 0.0002 Å
• α: 94.204 ± 0.001°
• β: 101.929 ± 0.001°
• γ: 92.428 ± 0.001°
• Cell volume: 3565.17 ± 0.07 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No