Information card for entry 4348527

Structure parameters

• Formula: C56 H56 Cu F6 Fe N4 O2 P
• Calculated formula: C56 H56 Cu F6 Fe N4 O2 P
• SMILES: [Cu]12([n]3cc(ccc3c3[n]1cccc3)C#C[c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[cH]1[cH]7[cH]8[cH]9[cH]%101)[n]1c(c3[n]2c(c2c(cc(cc2C)C)C)ccc3)cccc1c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
• Title of publication: Structural, Electronic, and Computational Studies of Heteroleptic Cu(I) Complexes of 6,6'-Dimesityl-2,2'-bipyridine with Ferrocene-Appended Ethynyl-2,2'-bipyridine Ligands.
• Authors of publication: Barnsley, Jonathan E.; Scottwell, Synøve Ø; Elliott, Anastasia B. S.; Gordon, Keith C.; Crowley, James D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 16
• Pages of publication: 8184 - 8192
• a: 10.9313 ± 0.0014 Å
• b: 14.207 ± 0.002 Å
• c: 19.792 ± 0.003 Å
• α: 71.505 ± 0.006°
• β: 76.44 ± 0.006°
• γ: 78.322 ± 0.007°
• Cell volume: 2806.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No