Information card for entry 4129271

Structure parameters

• Chemical name: (μ^2^-Buta-1,3-diyne-1,4-diyl){tetrakis[ethane-1,2-diylbis(diethylphosphane-κ<i>P</i>)]}dinitrodiiron
• Formula: C44 H96 Fe2 N2 O4 P8
• Calculated formula: C44 H96 Fe2 N2 O4 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: 20.9315 ± 0.0003 Å
• b: 10.0246 ± 0.0001 Å
• c: 27.2939 ± 0.0004 Å
• α: 90°
• β: 108.157 ± 0.002°
• γ: 90°
• Cell volume: 5441.9 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No