Information card for entry 7217612

Structure parameters

• Formula: C48 H44 Cu F6 Fe N4 P
• Calculated formula: C48 H44 Cu F6 Fe N4 P
• SMILES: [Cu]12([n]3c(cccc3c3c(cc(C)cc3C)C)c3[n]1c(ccc3)c1c(C)cc(cc1C)C)[n]1cc(ccc1c1[n]2cccc1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 5-Ferrocenyl-2,2 -bipyridine Ligands: synthesis, palladium(II) and copper(I) complexes, optical and electrochemical properties.
• Authors of publication: Crowley, James D.; Scottwell, Synove O.; McAdam, C. John; Shaffer, Karl J.
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 12.6769 ± 0.0012 Å
• b: 17.846 ± 0.0016 Å
• c: 18.8833 ± 0.0016 Å
• α: 90°
• β: 98.382 ± 0.005°
• γ: 90°
• Cell volume: 4226.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No