Information card for entry 7217613

Structure parameters

• Formula: C49 H46 Cu F6 Fe N4 P
• Calculated formula: C49 H46 Cu F6 Fe N4 P
• SMILES: [Cu]12([n]3c(cccc3c3[n]1c(c1c(C)cc(cc1C)C)ccc3)c1c(cc(cc1C)C)C)[n]1cc([c]34[cH]5[Fe]6789%10%113([cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[cH]%113)ccc1c1[n]2cc(C)cc1.[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: 39.118 ± 0.003 Å
• b: 39.118 ± 0.003 Å
• c: 12.8349 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19640 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No