Information card for entry 4129268

Structure parameters

• Chemical name: (μ^2^-Buta-1,3-diyne-1,4-diyl){tetrakis[ethane-1,2-diylbis(diethylphosphane-κ<i>P</i>)]}bis(thiocyanato-κ<i>N</i>)diiron
• Formula: C46 H104 Fe2 N2 P8 S2
• Calculated formula: C46 H104 Fe2 N2 P8 S2
• 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: 18.9951 ± 0.0016 Å
• b: 15.3883 ± 0.0008 Å
• c: 20.0151 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5850.5 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No